ISO/TS 22295:2021

Space environment (natural and artificial) — Modelling of space environment impact on nanostructured materials — General principles

The document considers peculiarities of the space environment impact on a special kind of materials: nanostructured materials (i.e. materials with structured objects which size in at least one dimension lies within 1 nm to 100 nm) and specifies the methods of mathematical simulation of such processes. It emphasizes the necessity of applying multiscale simulation approach and does not include any special details concerning concrete materials, elements of spacecraft construction and equipment, etc. This document provides the general description of the methodology of applying computer simulation methods which relate to different space and time scales to modelling processes occurring in nanostructured materials under the space environment impact. The document can be applied as a reference document in spacecraft designing, forecasting the spacecraft lifetime, conducting ground-based tests, and analysing changes of material properties during operation.

Environnement spatial (naturel et artificiel) — Modélisation de l'impact de l'environnement spatial sur les matériaux nanostructurés — Principes généraux

General Information

• Status: Published
• Publication Date: 23-May-2021
• ICS: 49.140 - Space systems and operations
• Technical Committee: ISO/TC 20/SC 14 - Space systems and operations
• Drafting Committee: ISO/TC 20/SC 14/WG 4 - Space environment (natural and artificial)
• Current Stage: 6060 - International Standard published
• Start Date: 24-May-2021
• Due Date: 03-Apr-2021
• Completion Date: 24-May-2021

Standards Content (Sample)

TECHNICAL ISO/TS
SPECIFICATION 22295
First edition
2021-05
Space environment (natural
and artificial) — Modelling of
space environment impact on
nanostructured materials — General
principles
Environnement spatial (naturel et artificiel) — Modélisation de
l'impact de l'environnement spatial sur les matériaux nanostructurés
— Principes généraux
Reference number
ISO/TS 22295:2021(E)
ISO 2021
---------------------- Page: 1 ----------------------
ISO/TS 22295:2021(E)
COPYRIGHT PROTECTED DOCUMENT
© ISO 2021

All rights reserved. Unless otherwise specified, or required in the context of its implementation, no part of this publication may

be reproduced or utilized otherwise in any form or by any means, electronic or mechanical, including photocopying, or posting

on the internet or an intranet, without prior written permission. Permission can be requested from either ISO at the address

below or ISO’s member body in the country of the requester.
ISO copyright office
CP 401 • Ch. de Blandonnet 8
CH-1214 Vernier, Geneva
Phone: [phone]
Email: [e-mail]
Website: www.iso.org
Published in Switzerland
ii © ISO 2021 – All rights reserved
---------------------- Page: 2 ----------------------
ISO/TS 22295:2021(E)
Contents Page

Foreword ..........................................................................................................................................................................................................................................v

Introduction ................................................................................................................................................................................................................................vi

1 Scope ................................................................................................................................................................................................................................. 1

2 Normative references ...................................................................................................................................................................................... 1

3 Terms and definitions and abbreviated terms ...................................................................................................................... 1

3.1 Terms and definitions ....................................................................................................................................................................... 1

3.2 Abbreviated terms ............................................................................................................................................................................... 2

4 Nanostructured materials .......................................................................................................................................................................... 2

5 Main space environment components and processes ................................................................................................... 3

5.1 General ........................................................................................................................................................................................................... 3

5.2 Space radiation ....................................................................................................................................................................................... 3

5.2.1 General...................................................................................................................................................................................... 3

5.2.2 Special features of nanostructured materials response ................................................................ 3

5.3 Atomic oxygen of the Earth’s upper atmosphere ...................................................................................................... 4

5.3.1 General...................................................................................................................................................................................... 4

5.3.2 Special features of nanostructured materials ......................................................................................... 5

5.4 Hot magnetosphere plasma ......................................................................................................................................................... 5

5.4.1 General...................................................................................................................................................................................... 5

5.4.2 Special features of nanostructured materials response ................................................................ 5

5.5 Heating, cooling and thermal cycling .................................................................................................................................. 6

5.5.1 General...................................................................................................................................................................................... 6

5.5.2 Special features of nanostructured materials ......................................................................................... 6

5.6 Meteoroids and space debris ...................................................................................................................................................... 6

5.6.1 General...................................................................................................................................................................................... 6

5.6.2 Special features of nanostructured materials ......................................................................................... 6

5.7 Solar UV and VUV radiation ......................................................................................................................................................... 6

5.7.1 General...................................................................................................................................................................................... 6

5.7.2 Special features of nanostructured materials ......................................................................................... 7

6 Multiscale approach to simulation of space components impact on nanostructured

materials ....................................................................................................................................................................................................................... 7

6.1 Multiscale simulation methods ................................................................................................................................................. 7

6.1.1 General...................................................................................................................................................................................... 7

6.1.2 Quantum (electronic) scale .................................................................................................................................... 8

6.1.3 Atomistic scale (molecular dynamics and Monte Carlo) ............................................................12

6.1.4 Mesoscale ............................................................................................................................................................................13

6.1.5 Macroscale (continuum methods) .................................................................................................................14

6.2 Radiation damage modelling ...................................................................................................................................................15

6.2.1 General...................................................................................................................................................................................15

6.2.2 Quantum scale ...................................................................... ...........................................................................................15

6.2.3 Atomistic scale ................................................................................................................................................................16

6.2.4 Mesoscale ............................................................................................................................................................................16

6.2.5 Macroscale ..........................................................................................................................................................................17

6.3 Modelling of atomic oxygen impact ...................................................................................................................................17

6.3.1 General...................................................................................................................................................................................17

6.3.2 Quantum scale ...................................................................... ...........................................................................................18

6.3.3 Atomistic scale ................................................................................................................................................................19

6.3.4 Mesoscale ............................................................................................................................................................................19

6.3.5 Macroscale ..........................................................................................................................................................................19

6.4 Modelling of charging effects ...................................................................................................................................................20

6.4.1 General...................................................................................................................................................................................20

6.4.2 Quantum scale ...................................................................... ...........................................................................................20

6.4.3 Atomistic scale ................................................................................................................................................................20

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ISO/TS 22295:2021(E)

6.4.4 Mesoscale ............................................................................................................................................................................21

6.4.5 Macroscale ..........................................................................................................................................................................21

6.5 Modelling of heating/cooling and thermal cycling effects .............................................................................21

6.5.1 General...................................................................................................................................................................................21

6.5.2 Atomistic scale ................................................................................................................................................................21

6.5.3 Mesoscale ............................................................................................................................................................................22

6.5.4 Macroscale ..........................................................................................................................................................................22

6.6 Modelling of meteoroids and space debris impact ...............................................................................................22

6.6.1 General...................................................................................................................................................................................22

6.6.2 Atomistic scale ................................................................................................................................................................22

6.6.3 Mesoscale ............................................................................................................................................................................23

6.6.4 Macroscale ..........................................................................................................................................................................23

6.7 Modelling of solar UV and VUV radiation effects....................................................................................................23

6.7.1 General...................................................................................................................................................................................23

6.7.2 Quantum scale ...................................................................... ...........................................................................................23

7 Outlook ........................................................................................................................................................................................................................23

Annex A (informative) Multiscale simulation methods: software for simulation in different

space and time scales ...................................................................................................................................................................................24

Bibliography .............................................................................................................................................................................................................................27

iv © ISO 2021 – All rights reserved
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ISO/TS 22295:2021(E)
Foreword

ISO (the International Organization for Standardization) is a worldwide federation of national standards

bodies (ISO member bodies). The work of preparing International Standards is normally carried out

through ISO technical committees. Each member body interested in a subject for which a technical

committee has been established has the right to be represented on that committee. International

organizations, governmental and non-governmental, in liaison with ISO, also take part in the work.

ISO collaborates closely with the International Electrotechnical Commission (IEC) on all matters of

electrotechnical standardization.

The procedures used to develop this document and those intended for its further maintenance are

described in the ISO/IEC Directives, Part 1. In particular, the different approval criteria needed for the

different types of ISO documents should be noted. This document was drafted in accordance with the

editorial rules of the ISO/IEC Directives, Part 2 (see www .iso .org/ directives).

Attention is drawn to the possibility that some of the elements of this document may be the subject of

patent rights. ISO shall not be held responsible for identifying any or all such patent rights. Details of

any patent rights identified during the development of the document will be in the Introduction and/or

on the ISO list of patent declarations received (see www .iso .org/ patents).

Any trade name used in this document is information given for the convenience of users and does not

constitute an endorsement.

For an explanation of the voluntary nature of standards, the meaning of ISO specific terms and

expressions related to conformity assessment, as well as information about ISO's adherence to the

World Trade Organization (WTO) principles in the Technical Barriers to Trade (TBT), see www .iso .org/

iso/ foreword .html.

This document was prepared by Technical Committee ISO/TC 20, Aircraft and space vehicles,

Subcommittee SC 14, Space systems and operations.

Any feedback or questions on this document should be directed to the user’s national standards body. A

complete listing of these bodies can be found at www .iso .org/ members .html.
© ISO 2021 – All rights reserved v
---------------------- Page: 5 ----------------------
ISO/TS 22295:2021(E)
Introduction

In the near future nanomaterials and nanoelements will be widely applied in spacecraft and space

engineering. Nanomaterials superiority in mechanical, thermal, electrical and optical properties

over conventional materials will evidently inspire a wide range of applications in the next generation

spacecraft intended for the long-term (~15 to 20 years) operation in near-Earth orbits and the automatic

and manned interplanetary missions as well as in the construction of inhabited bases on the Moon.

The near-Earth’s space is described as an extreme environment for materials due to high vacuum,

space radiation, hot and cold plasma, micrometeoroids and space debris, temperature differences, etc.

Existing experimental and theoretical data demonstrate that nanomaterials response to various space

environment effects can differ substantially from the one of conventional bulk spacecraft materials.

Therefore, it is necessary to determine the space environment components, critical for nanomaterials,

and to develop novel methods of the mathematical and experimental simulation of the space

environment impact on nanomaterials.

Modelling is a very important scientific tool for explaining various phenomena and predicting the

behaviour of existing and designing materials under different conditions. In the case of nanotechnologies,

modelling and simulations become even a more significant method of studying nanomaterials and

processes in the nanoscale due to difficulties of observing and measuring many nanoscale phenomena

experimentally. In computational nanotechnology, it is necessary to develop new integrated approaches

for different length and time scales that enable explaining mechanisms of mesoscale phenomena and

predicting emerging material macro-properties.

The changes in the materials properties, caused by the space environment impact, are determined with

structural parameters and processes that are related to different spatial scales: from the size of atoms

and molecules to the size of macroobjects. There are a variety of simulation methods but most of them

can be applied only for a special space and time range/scale because of underlying approximations. To

estimate the durability of nanostructured materials to the space environment impact it is necessary to

investigate both fundamental effects of incident atom/particle interaction with nanosized structures

within very short time intervals and resulting effects of material damage and changes in their

properties, that can be observed at micro- and macroscale within much longer periods. Thus, in general

case to study the whole set of elementary processes and resulting effects it is necessary to apply the

multiscale simulation approach.
The main concept of this document is:

— for main space environment components to choose the most important space and time scales;

— for every scale to choose the most important physical and chemical processes that occur in

nanostructured materials under the influence of the given space environment component and can

be considered as elementary for the chosen scale;

— for every process to determine a method (or a group of methods) that can be used for their simulations

under space environment conditions;

— for every chosen method to describe necessary and possible approximations as well as its limitation

when used for simulation of the given process.
vi © ISO 2021 – All rights reserved
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TECHNICAL SPECIFICATION ISO/TS 22295:2021(E)
Space environment (natural and artificial) — Modelling of
space environment impact on nanostructured materials —
General principles
1 Scope

The document considers peculiarities of the space environment impact on a special kind of materials:

nanostructured materials (i.e. materials with structured objects which size in at least one dimension

lies within 1 nm to 100 nm) and specifies the methods of mathematical simulation of such processes. It

emphasizes the necessity of applying multiscale simulation approach and does not include any special

details concerning concrete materials, elements of spacecraft construction and equipment, etc.

This document provides the general description of the methodology of applying computer simulation

methods which relate to different space and time scales to modelling processes occurring in

nanostructured materials under the space environment impact.

The document can be applied as a reference document in spacecraft designing, forecasting the

spacecraft lifetime, conducting ground-based tests, and analysing changes of material properties

during operation.
2 Normative references

The following documents are referred to in the text in such a way that some or all of their content

constitutes requirements of this document. For dated references, only the edition cited applies. For

undated references, the latest edition of the referenced document (including any amendments) applies.

ISO 10795, Space systems — Programme management and quality — Vocabulary

ISO 17851, Space systems — Space environment simulation for material tests — General principles and

criteria

ISO/TS 18110, Nanotechnologies — Vocabularies for science, technology and innovation indicators

ISO/TS 80004-1, Nanotechnologies — Vocabulary — Part 1: Core terms
ISO/TS 80004-2, Nanotechnologies — Vocabulary — Part 2: Nano-objects

ISO/TS 80004-6, Nanotechnologies — Vocabulary — Part 6: Nano-object characterization

3 Terms and definitions and abbreviated terms
3.1 Terms and definitions

For the purposes of this document, the terms and definitions given in ISO 10795, ISO/TS 18110,

ISO/TS 80004-1, ISO/TS 80004-2, ISO/TS 80004-6 and ISO 17851 apply.

ISO and IEC maintain terminological databases for use in standardization at the following addresses:

— ISO Online browsing platform: available at https:// www .iso .org/ obp
— IEC Electropedia: available at http:// www .electropedia .org/
© ISO 2021 – All rights reserved 1
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ISO/TS 22295:2021(E)
3.2 Abbreviated terms
AMD accelerated molecular dynamics
CC coupled cluster
CI configuration interaction
DFT density functional theory
DFTB density functional based tight-binding
ESD electrostatic discharge
HF Hartree–Fock method
kMC kinetic Monte Carlo
MC Monte Carlo
MD molecular dynamics
MP Møller-Plesset perturbation theory
QM/MM quantum mechanics – molecular mechanics
UV ultraviolet radiation
VUV vacuum ultraviolet radiation
4 Nanostructured materials

The peculiar properties of nanomaterials are determined by the presence in their structure of

nanoobjects – particles or grains, fibres, platelets, etc. with at least one linear dimension in nanoscale

[1]–[5]

(size range from approximately 1 nm to 100 nm) . The lower boundary of this range approaches the

size of atoms and molecules; and its upper one separates nanoobjects from microobjects.

The strong influence of the material nanostructure on its properties is caused by the so-called

nanometre length scale effects which can be of classical and quantum nature. The nanoscale effects

appear when the size of structural objects becomes comparable with a certain parameter of material

which has a considerable influence on some physical-chemical processes in the matter and consequently

[1],[2]

on the material properties . A mean free path of charged particles, a diffusion length, etc. may be

regarded as such a parameter in the case of classical length scale effects; and for quantum ones its role

is usually played by the de Broglie wavelength.

Another parameter of nanostructures is called dimensionality; it corresponds to the number of

dimensions that lie within the nanometre range, and is used for analysing the quantum confinement

[1],[2]

effects . According to this parameter, all objects may be divided into four groups:

— 3D-objects – bulk materials;
— 2D-objects – nanofilms, nanoplatlets;
— 1D-objects – nanofibres, nanotubes, nanorods, etc.;
— 0D-objects – nanoparticles, nanopores, nanocrystals, quantum dots, etc.

In a 3D-object, electrons can move freely in all three dimensions. In a film whose width is comparable

with the de Broglie wavelength (2D-object), electrons move without restrictions only in the film plane,

but in the perpendicular direction they are in a deep potential well; that’s why 2D-objects are usually

called quantum well. In 1D-objects, or quantum wires, two dimensions are comparable with the de

2 © ISO 2021 – All rights reserved
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ISO/TS 22295:2021(E)

Broglie wavelength. If the electron movement is limited in three directions, a nanostructure becomes a

0D-object, or a quantum dot with discrete electronic states.

Due to nanosized scale effects, nanostructured materials acquire novel mechanical, thermal,

electrical, magnetic and optic properties, which can surpass the properties of conventional bulk

[1],[2],[6],[7]

materials . Nanocomposites with nanoclays, nanotubes and various nanoparticles as fillers

are one of the most promising materials for space applications. They may be used as light-weighted

and strong structural materials as well as multi-functional and smart materials of general and specific

applications, e.g. thermal stabilization, radiation shielding, electrostatic charge mitigation, protection

[8]
of atomic oxygen influence and space debris impact .

Therefore, the creation of polymer nanocomposites with fillers of various shape and composition may

play the pivotal role in spacecraft development and implementation of challenging space projects.

Among possible fillers, the main attention is paid to carbon nanostructures: fullerenes, carbon

[6],[7]

nanotubes (CNT), graphene that represent particular allotropic forms of carbon . Due to superior

mechanical properties, high electric and thermal conductivity of these nanostructures, one may

develop various light-weighted and strong multifunctional nanocomposites. Of special interest are CNT

structural analogues, boron nitride nanotubes (BNNTs), that are electrical insulators and in addition to

[9],[10]

excellent mechanical properties and high thermal stability possess high resistivity to oxidation .

5 Main space environment components and processes
5.1 General

The space environment has a significant damaging effect on many materials, including nanostructured

materials. During the flight, the spacecraft is influenced by a set of space environment components:

electrons and high-energy ions, cold and hot space plasma, solar electromagnetic radiation, meteoroids

[11]–[18]

and space debris, vacuum and other factors . As a result of this impact, various physical and

chemical processes take place in the materials and elements of the spacecraft equipment, leading to

deterioration of their operational parameters. Depending on the nature of the processes triggered by

the impact of the space environment, the changes in the properties of materials and equipment elements

can have different time scales, be reversible or irreversible, and present a different degree of danger for

on-board systems. To evaluate the potential effects of the space environment on material properties

and the characteristics of spacecraft equipment, it is important to determine the combinations of the

most significant factors in various areas of outer space. In this case it should be regarded as effects

[12]

caused by the impact of individual components of the space environment, and their combined effect .

5.2 Space radiation
5.2.1 General

Ionizing radiations of the Earth's radiation belts are electron and proton flows with energies from

[11]–[15]

several hundred eV to several hundred MeV . As a result of different penetrability and energy,

ionizing particles exert influence on all materials independent of their location, both on the exterior of

spacecraft (coatings, blankets) and inside it. The dominant degradation mechanism depends on type

of material, LET, type of ray, etc. Ionizing radiation breaks chemical bonds but in other cases may lead

to cross-linking in polymers. These processes cause decomposition, embrittlement, colour change

and darkening, change in electrical resistivity, mechanical strength degradation, etc. Wire insulator

indicates decrease in breakdown voltage or cracks.
5.2.2 Special features of nanostructured materials response

Existing experimental and theoretical data demonstrate that nanostructured materials response to

[19]–[24]

space radiation can differ substantially from that of conventional bulk spacecraft materials .

When an electron or ion with high energy interacts with a nanostructure, only a small amount of

energy of the incident particle is imparted to it. Therefore, a nanostructured object is characterized by

a small number of additional charge carriers or structural defects that appear due to the irradiation;

© ISO 2021 – All rights reserved 3
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ISO/TS 22295:2021(E)

and their number is reduced with increasing incident particle energy, which is opposite to the situation

in conventional materia
...

TECHNICAL ISO/TS
SPECIFICATION 22295
First edition
Space environment (natural
and artificial) — Modelling of
space environment impact on
nanostructured materials — General
principles
Environnement spatial (naturel et artificiel) — Modélisation de
l'impact de l'environnement spatial sur les matériaux nanostructurés
— Principes généraux
PROOF/ÉPREUVE
Reference number
ISO/TS 22295:2021(E)
ISO 2021
---------------------- Page: 1 ----------------------
ISO/TS 22295:2021(E)
COPYRIGHT PROTECTED DOCUMENT
© ISO 2021

All rights reserved. Unless otherwise specified, or required in the context of its implementation, no part of this publication may

be reproduced or utilized otherwise in any form or by any means, electronic or mechanical, including photocopying, or posting

on the internet or an intranet, without prior written permission. Permission can be requested from either ISO at the address

below or ISO’s member body in the country of the requester.
ISO copyright office
CP 401 • Ch. de Blandonnet 8
CH-1214 Vernier, Geneva
Phone: [phone]
Email: [e-mail]
Website: www.iso.org
Published in Switzerland
ii PROOF/ÉPREUVE © ISO 2021 – All rights reserved
---------------------- Page: 2 ----------------------
ISO/TS 22295:2021(E)
Contents Page

Foreword ..........................................................................................................................................................................................................................................v

Introduction ................................................................................................................................................................................................................................vi

1 Scope ................................................................................................................................................................................................................................. 1

2 Normative references ...................................................................................................................................................................................... 1

3 Terms and definitions and abbreviated terms ...................................................................................................................... 1

3.1 Terms and definitions ....................................................................................................................................................................... 1

3.2 Abbreviated terms ............................................................................................................................................................................... 2

4 Nanostructured materials .......................................................................................................................................................................... 2

5 Main space environment components and processes ................................................................................................... 3

5.1 General ........................................................................................................................................................................................................... 3

5.2 Space radiation ....................................................................................................................................................................................... 3

5.2.1 General...................................................................................................................................................................................... 3

5.2.2 Special features of nanostructured materials response ................................................................ 3

5.3 Atomic oxygen of the Earth’s upper atmosphere ...................................................................................................... 4

5.3.1 General...................................................................................................................................................................................... 4

5.3.2 Special features of nanostructured materials ......................................................................................... 5

5.4 Hot magnetosphere plasma ......................................................................................................................................................... 5

5.4.1 General...................................................................................................................................................................................... 5

5.4.2 Special features of nanostructured materials response ................................................................ 5

5.5 Heating, cooling and thermal cycling .................................................................................................................................. 6

5.5.1 General...................................................................................................................................................................................... 6

5.5.2 Special features of nanostructured materials ......................................................................................... 6

5.6 Meteoroids and space debris ...................................................................................................................................................... 6

5.6.1 General...................................................................................................................................................................................... 6

5.6.2 Special features of nanostructured materials ......................................................................................... 6

5.7 Solar UV and VUV radiation ......................................................................................................................................................... 6

5.7.1 General...................................................................................................................................................................................... 6

5.7.2 Special features of nanostructured materials ......................................................................................... 7

6 Multiscale approach to simulation of space components impact on nanostructured

materials ....................................................................................................................................................................................................................... 7

6.1 Multiscale simulation methods ................................................................................................................................................. 7

6.1.1 General...................................................................................................................................................................................... 7

6.1.2 Quantum (electronic) scale .................................................................................................................................... 8

6.1.3 Atomistic scale (molecular dynamics and Monte Carlo) ............................................................12

6.1.4 Mesoscale ............................................................................................................................................................................13

6.1.5 Macroscale (continuum methods) .................................................................................................................14

6.2 Radiation damage modelling ...................................................................................................................................................14

6.2.1 General...................................................................................................................................................................................14

6.2.2 Quantum scale ...................................................................... ...........................................................................................15

6.2.3 Atomistic scale ................................................................................................................................................................16

6.2.4 Mesoscale ............................................................................................................................................................................16

6.2.5 Macroscale ..........................................................................................................................................................................17

6.3 Modelling of atomic oxygen impact ...................................................................................................................................17

6.3.1 General...................................................................................................................................................................................17

6.3.2 Quantum scale ...................................................................... ...........................................................................................18

6.3.3 Atomistic scale ................................................................................................................................................................18

6.3.4 Mesoscale ............................................................................................................................................................................19

6.3.5 Macroscale ..........................................................................................................................................................................19

6.4 Modelling of charging effects ...................................................................................................................................................19

6.4.1 General...................................................................................................................................................................................19

6.4.2 Quantum scale ...................................................................... ...........................................................................................20

6.4.3 Atomistic scale ................................................................................................................................................................20

© ISO 2021 – All rights reserved PROOF/ÉPREUVE iii
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ISO/TS 22295:2021(E)

6.4.4 Mesoscale ............................................................................................................................................................................20

6.4.5 Macroscale ..........................................................................................................................................................................20

6.5 Modelling of heating/cooling and thermal cycling effects .............................................................................21

6.5.1 General...................................................................................................................................................................................21

6.5.2 Atomistic scale ................................................................................................................................................................21

6.5.3 Mesoscale ............................................................................................................................................................................21

6.5.4 Macroscale ..........................................................................................................................................................................21

6.6 Modelling of meteoroids and space debris impact ...............................................................................................22

6.6.1 General...................................................................................................................................................................................22

6.6.2 Atomistic scale ................................................................................................................................................................22

6.6.3 Mesoscale ............................................................................................................................................................................22

6.6.4 Macroscale ..........................................................................................................................................................................22

6.7 Modelling of solar UV and VUV radiation effects....................................................................................................23

6.7.1 General...................................................................................................................................................................................23

6.7.2 Quantum scale ...................................................................... ...........................................................................................23

7 Outlook ........................................................................................................................................................................................................................23

Annex A (Informative) Multiscale simulation methods: software for simulation in different

space and time scales ...................................................................................................................................................................................24

Bibliography .............................................................................................................................................................................................................................27

iv PROOF/ÉPREUVE © ISO 2021 – All rights reserved
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ISO/TS 22295:2021(E)
Foreword

ISO (the International Organization for Standardization) is a worldwide federation of national standards

bodies (ISO member bodies). The work of preparing International Standards is normally carried out

through ISO technical committees. Each member body interested in a subject for which a technical

committee has been established has the right to be represented on that committee. International

organizations, governmental and non-governmental, in liaison with ISO, also take part in the work.

ISO collaborates closely with the International Electrotechnical Commission (IEC) on all matters of

electrotechnical standardization.

The procedures used to develop this document and those intended for its further maintenance are

described in the ISO/IEC Directives, Part 1. In particular, the different approval criteria needed for the

different types of ISO documents should be noted. This document was drafted in accordance with the

editorial rules of the ISO/IEC Directives, Part 2 (see www .iso .org/ directives).

Attention is drawn to the possibility that some of the elements of this document may be the subject of

patent rights. ISO shall not be held responsible for identifying any or all such patent rights. Details of

any patent rights identified during the development of the document will be in the Introduction and/or

on the ISO list of patent declarations received (see www .iso .org/ patents).

Any trade name used in this document is information given for the convenience of users and does not

constitute an endorsement.

For an explanation of the voluntary nature of standards, the meaning of ISO specific terms and

expressions related to conformity assessment, as well as information about ISO's adherence to the

World Trade Organization (WTO) principles in the Technical Barriers to Trade (TBT), see www .iso .org/

iso/ foreword .html.

This document was prepared by Technical Committee ISO/TC 20, Aircraft and space vehicles,

Subcommittee SC 14, Space systems and operations.

Any feedback or questions on this document should be directed to the user’s national standards body. A

complete listing of these bodies can be found at www .iso .org/ members .html.
© ISO 2021 – All rights reserved PROOF/ÉPREUVE v
---------------------- Page: 5 ----------------------
ISO/TS 22295:2021(E)
Introduction

In the near future nanomaterials and nanoelements will be widely applied in spacecraft and space

engineering. Nanomaterials superiority in mechanical, thermal, electrical and optical properties

over conventional materials will evidently inspire a wide range of applications in the next generation

spacecraft intended for the long-term (~15 to 20 years) operation in near-Earth orbits and the automatic

and manned interplanetary missions as well as in the construction of inhabited bases on the Moon.

The near-Earth’s space is described as an extreme environment for materials due to high vacuum,

space radiation, hot and cold plasma, micrometeoroids and space debris, temperature differences, etc.

Existing experimental and theoretical data demonstrate that nanomaterials response to various space

environment effects can differ substantially from the one of conventional bulk spacecraft materials.

Therefore, it is necessary to determine the space environment components, critical for nanomaterials,

and to develop novel methods of the mathematical and experimental simulation of the space

environment impact on nanomaterials.

Modelling is a very important scientific tool for explaining various phenomena and predicting the

behaviour of existing and designing materials under different conditions. In the case of nanotechnologies,

modelling and simulations become even a more significant method of studying nanomaterials and

processes in the nanoscale due to difficulties of observing and measuring many nanoscale phenomena

experimentally. In computational nanotechnology, it is necessary to develop new integrated approaches

for different length and time scales that enable explaining mechanisms of mesoscale phenomena and

predicting emerging material macro-properties.

The changes in the materials properties, caused by the space environment impact, are determined with

structural parameters and processes that are related to different spatial scales: from the size of atoms

and molecules to the size of macroobjects. There are a variety of simulation methods but most of them

can be applied only for a special space and time range/scale because of underlying approximations. To

estimate the durability of nanostructured materials to the space environment impact it is necessary to

investigate both fundamental effects of incident atom/particle interaction with nanosized structures

within very short time intervals and resulting effects of material damage and changes in their

properties, that can be observed at micro- and macroscale within much longer periods. Thus, in general

case to study the whole set of elementary processes and resulting effects it is necessary to apply the

multiscale simulation approach.
The main concept of this document is:

— for main space environment components to choose the most important space and time scales;

— for every scale to choose the most important physical and chemical processes that occur in

nanostructured materials under the influence of the given space environment component and can

be considered as elementary for the chosen scale;

— for every process to determine a method (or a group of methods) that can be used for their simulations

under space environment conditions;

— for every chosen method to describe necessary and possible approximations as well as its limitation

when used for simulation of the given process
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TECHNICAL SPECIFICATION ISO/TS 22295:2021(E)
Space environment (natural and artificial) — Modelling of
space environment impact on nanostructured materials —
General principles
1 Scope

The document considers peculiarities of the space environment impact on a special kind of materials:

nanostructured materials (i.e. materials with structured objects which size in at least one dimension

lies within 1 nm to 100 nm) and specifies the methods of mathematical simulation of such processes. It

emphasizes the necessity of applying multiscale simulation approach and does not include any special

details concerning concrete materials, elements of spacecraft construction and equipment, etc.

This document provides the general description of the methodology of applying computer simulation

methods which relate to different space and time scales to modelling processes occurring in

nanostructured materials under the space environment impact.

The document can be applied as a reference document in spacecraft designing, forecasting the

spacecraft lifetime, conducting ground-based tests, and analysing changes of material properties

during operation.
2 Normative references

The following documents are referred to in the text in such a way that some or all of their content

constitutes requirements of this document. For dated references, only the edition cited applies. For

undated references, the latest edition of the referenced document (including any amendments) applies.

ISO 10795, Space systems — Programme management and quality — Vocabulary

ISO/TS 18110, Nanotechnologies — Vocabularies for science, technology and innovation indicators

ISO/TS 80004-1, Nanotechnologies — Vocabulary — Part 1: Core terms
ISO/TS 80004-2, Nanotechnologies — Vocabulary — Part 2: Nano-objects

ISO/TS 80004-6, Nanotechnologies — Vocabulary — Part 6: Nano-object characterization

ISO 17851, Space systems — Space environment simulation for material tests — General principles and

criteria
3 Terms and definitions and abbreviated terms
3.1 Terms and definitions

For the purposes of this document, the terms and definitions given in ISO 10795, ISO/TS 18110,

ISO/TS 80004-1, ISO/TS 80004-2, ISO/TS 80004-6 and ISO 17851 apply.

ISO and IEC maintain terminological databases for use in standardization at the following addresses:

— ISO Online browsing platform: available at https:// www .iso .org/ obp
— IEC Electropedia: available at http:// www .electropedia .org/
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ISO/TS 22295:2021(E)
3.2 Abbreviated terms
AMD accelerated molecular dynamics
CC coupled cluster
CI configuration interaction
DFT density functional theory
DFTB density functional based tight-binding
ESD electrostatic discharge
HF Hartree–Fock method
kMC kinetic Monte Carlo
MC Monte Carlo
MD molecular dynamics
MP Møller-Plesset perturbation theory
QM/MM quantum mechanics – molecular mechanics
UV ultraviolet radiation
VUV vacuum ultraviolet radiation
4 Nanostructured materials

The peculiar properties of nanomaterials are determined by the presence in their structure of

nanoobjects – particles or grains, fibres, platelets, etc. with at least one linear dimension in nanoscale

[1]–[5]

(size range from approximately 1 nm to 100 nm) . The lower boundary of this range approaches

the size of atoms and molecules; and its upper one separates nanoobjects from microobjects.

The strong influence of the material nanostructure on its properties is caused by the so-called

nanometre length scale effects which can be of classical and quantum nature. The nanoscale effects

appear when the size of structural objects becomes comparable with a certain parameter of material

which has a considerable influence on some physical-chemical processes in the matter and consequently

[1],[2]

on the material properties . A mean free path of charged particles, a diffusion length, etc. may be

regarded as such a parameter in the case of classical length scale effects; and for quantum ones its role

is usually played by the de Broglie wavelength.

Another parameter of nanostructures is called dimensionality; it corresponds to the number of

dimensions that lie within the nanometer range, and is used for analysing the quantum confinement

[1 2]

effects ],[ . According to this parameter, all objects may be divided into four groups:

— 3D-objects – bulk materials;
— 2D-objects – nanofilms, nanoplatlets;
— 1D-objects – nanofibres, nanotubes, nanorods, etc.;
— 0D-objects – nanoparticles, nanopores, nanocrystals, quantum dots, etc.

In a 3D-object, electrons can move freely in all three dimensions. In a film whose width is comparable

with the de Broglie wavelength (2D-object), electrons move without restrictions only in the film plane,

but in the perpendicular direction they are in a deep potential well; that’s why 2D-objects are usually

called quantum well. In 1D-objects, or quantum wires, two dimensions are comparable with the de

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ISO/TS 22295:2021(E)

Broglie wavelength. If the electron movement is limited in three directions, a nanostructure becomes a

0D-object, or a quantum dot with discrete electronic states.

Due to nanosized scale effects, nanostructured materials acquire novel mechanical, thermal,

electrical, magnetic and optic properties, which can surpass the properties of conventional bulk

[1],[2],[6],[7]

materials . Nanocomposites with nanoclays, nanotubes and various nanoparticles as fillers

are one of the most promising materials for space applications. They may be used as light-weighted

and strong structural materials as well as multi-functional and smart materials of general and specific

applications, e.g. thermal stabilization, radiation shielding, electrostatic charge mitigation, protection

[8]
of atomic oxygen influence and space debris impact .

Therefore, the creation of polymer nanocomposites with fillers of various shape and composition may

play the pivotal role in spacecraft development and implementation of challenging space projects.

Among possible fillers, the main attention is paid to carbon nanostructures: fullerenes, carbon

[6],[7]

nanotubes (CNT), graphene that represent particular allotropic forms of carbon . Due to superior

mechanical properties, high electric and thermal conductivity of these nanostructures, one may

develop various light-weighted and strong multifunctional nanocomposites. Of special interest are CNT

structural analogues, boron nitride nanotubes (BNNTs), that are electrical insulators and in addition to

[9],[10]

excellent mechanical properties and high thermal stability possess high resistivity to oxidation .

5 Main space environment components and processes
5.1 General

The space environment has a significant damaging effect on many materials, including nanostructured

materials. During the flight, the spacecraft is influenced by a set of space environment components:

electrons and high-energy ions, cold and hot space plasma, solar electromagnetic radiation, meteoroids

[11]–[18]

and space debris, vacuum and other factors . As a result of this impact, various physical and

chemical processes take place in the materials and elements of the spacecraft equipment, leading to

deterioration of their operational parameters. Depending on the nature of the processes triggered by

the impact of the space environment, the changes in the properties of materials and equipment elements

can have different time scales, be reversible or irreversible, and present a different degree of danger for

on-board systems. To evaluate the potential effects of the space environment on material properties

and the characteristics of spacecraft equipment, it is important to determine the combinations of the

most significant factors in various areas of outer space. In this case it should be regarded as effects

[12]

caused by the impact of individual components of the space environment, and their combined effect .

5.2 Space radiation
5.2.1 General

Ionizing radiations of the Earth's radiation belts are electron and proton flows with energies from

[11]–[15]

several hundred eV to several hundred MeV . As a result of different penetrability and energy,

ionizing particles exert influence on all materials independent of their location, both on the exterior of

spacecraft (coatings, blankets) and inside it. The dominant degradation mechanism depends on type

of material, LET, type of ray, etc. Ionizing radiation breaks chemical bonds but in other cases may lead

to cross-linking in polymers. These processes cause decomposition, embrittlement, colour change

and darkening, change in electrical resistivity, mechanical strength degradation, etc. Wire insulator

indicates decrease in breakdown voltage or cracks.
5.2.2 Special features of nanostructured materials response

Existing experimental and theoretical data demonstrate that nanostructured materials response to

[19]–[24]

space radiation can differ substantially from that of conventional bulk spacecraft materials .

When an electron or ion with high energy interacts with a nanostructure, only a small amount of

energy of the incident particle is imparted to it. Therefore, a nanostructured object is characterized by

a small number of additional charge carriers or structural defects that appear due to the irradiation;

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ISO/TS 22295:2021(E)
and their number i
...