MULTICOMP package for multilevel simulation of polymer nanocomposites

Mikhail A. Akhukov; Vassily A. Chorkov; Alexey A. Gavrilov; Daria V. Guseva; Pavel G. Khalatur; Alexei R. Khokhlov; Andrey A. Kniznik; Pavel V. Komarov; Mike V. Okun; Boris V. Potapkin; Vladimir Yu. Rudyak; Denis B. Shirabaykin; Anton S. Skomorokhov; Sergey V. Trepalin

doi:10.1016/j.commatsci.2022.111832

MULTICOMP package for multilevel simulation of polymer nanocomposites

Mikhail A. Akhukov, Vassily A. Chorkov, Alexey A. Gavrilov, Daria V. Guseva, Pavel G. Khalatur, Alexei R. Khokhlov, Andrey A. Kniznik, Pavel V. Komarov^*, Mike V. Okun, Boris V. Potapkin, Vladimir Yu. Rudyak, Denis B. Shirabaykin, Anton S. Skomorokhov, Sergey V. Trepalin

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

Abstract

We present a MULTICOMP package developed for multiscale modeling of polymer-based nanomaterials. The package implements GUI-based tools for the automatic construction of various types of polymer systems with the transition from the atomistic level of modeling to the mesolevel and from the mesolevel to the macrolevel. Using automated scripts, researchers can construct different kinds of nanomaterials, create flexible simulation schemas and define how data are transferred between engaged software modules and tools. The package makes it possible to analyze structural, thermophysical, mechanical properties, the cohesive energy density, the viscosity of polymer melts, and the diffusion of small molecules. Due to the client–server organization, the package can perform calculations on local and remote computing facilities and transfer the most time-consuming calculations to supercomputers. Examples of preparation and characterization of a cross-linked polymer matrix, a clay-based nanocomposite, and analyzing their properties illustrate MULTICOMP package operation.

Original language	English
Article number	111832
Journal	Computational Materials Science
Volume	216
DOIs	https://doi.org/10.1016/j.commatsci.2022.111832
State	Published - 5 Jan 2023
Externally published	Yes

Funding

Funders	Funder number
Seventh Framework Programme	0021028, ERA-RUS-14891
National Research Council Canada
Ministry of Education and Science of the Russian Federation
Moscow State University of Geodesy and Cartography

Keywords

Computer design
Multiscale simulations
Nanotechnology
Polymer nanocomposites
Software package

Access to Document

10.1016/j.commatsci.2022.111832

Cite this

Akhukov, M. A., Chorkov, V. A., Gavrilov, A. A., Guseva, D. V., Khalatur, P. G., Khokhlov, A. R., Kniznik, A. A., Komarov, P. V., Okun, M. V., Potapkin, B. V., Yu. Rudyak, V., Shirabaykin, D. B., Skomorokhov, A. S., & Trepalin, S. V. (2023). MULTICOMP package for multilevel simulation of polymer nanocomposites. Computational Materials Science, 216, Article 111832. https://doi.org/10.1016/j.commatsci.2022.111832

@article{47a4705b91a74da5b155cc8213f91dd3,

title = "MULTICOMP package for multilevel simulation of polymer nanocomposites",

abstract = "We present a MULTICOMP package developed for multiscale modeling of polymer-based nanomaterials. The package implements GUI-based tools for the automatic construction of various types of polymer systems with the transition from the atomistic level of modeling to the mesolevel and from the mesolevel to the macrolevel. Using automated scripts, researchers can construct different kinds of nanomaterials, create flexible simulation schemas and define how data are transferred between engaged software modules and tools. The package makes it possible to analyze structural, thermophysical, mechanical properties, the cohesive energy density, the viscosity of polymer melts, and the diffusion of small molecules. Due to the client–server organization, the package can perform calculations on local and remote computing facilities and transfer the most time-consuming calculations to supercomputers. Examples of preparation and characterization of a cross-linked polymer matrix, a clay-based nanocomposite, and analyzing their properties illustrate MULTICOMP package operation.",

keywords = "Computer design, Multiscale simulations, Nanotechnology, Polymer nanocomposites, Software package",

author = "Akhukov, {Mikhail A.} and Chorkov, {Vassily A.} and Gavrilov, {Alexey A.} and Guseva, {Daria V.} and Khalatur, {Pavel G.} and Khokhlov, {Alexei R.} and Kniznik, {Andrey A.} and Komarov, {Pavel V.} and Okun, {Mike V.} and Potapkin, {Boris V.} and {Yu. Rudyak}, Vladimir and Shirabaykin, {Denis B.} and Skomorokhov, {Anton S.} and Trepalin, {Sergey V.}",

note = "Publisher Copyright: {\textcopyright} 2022 Elsevier B.V.",

year = "2023",

month = jan,

day = "5",

doi = "10.1016/j.commatsci.2022.111832",

language = "אנגלית",

volume = "216",

journal = "Computational Materials Science",

issn = "0927-0256",

publisher = "Elsevier B.V.",

}

Akhukov, MA, Chorkov, VA, Gavrilov, AA, Guseva, DV, Khalatur, PG, Khokhlov, AR, Kniznik, AA, Komarov, PV, Okun, MV, Potapkin, BV, Yu. Rudyak, V, Shirabaykin, DB, Skomorokhov, AS & Trepalin, SV 2023, 'MULTICOMP package for multilevel simulation of polymer nanocomposites', Computational Materials Science, vol. 216, 111832. https://doi.org/10.1016/j.commatsci.2022.111832

TY - JOUR

T1 - MULTICOMP package for multilevel simulation of polymer nanocomposites

AU - Akhukov, Mikhail A.

AU - Chorkov, Vassily A.

AU - Gavrilov, Alexey A.

AU - Guseva, Daria V.

AU - Khalatur, Pavel G.

AU - Khokhlov, Alexei R.

AU - Kniznik, Andrey A.

AU - Komarov, Pavel V.

AU - Okun, Mike V.

AU - Potapkin, Boris V.

AU - Yu. Rudyak, Vladimir

AU - Shirabaykin, Denis B.

AU - Skomorokhov, Anton S.

AU - Trepalin, Sergey V.

PY - 2023/1/5

Y1 - 2023/1/5

N2 - We present a MULTICOMP package developed for multiscale modeling of polymer-based nanomaterials. The package implements GUI-based tools for the automatic construction of various types of polymer systems with the transition from the atomistic level of modeling to the mesolevel and from the mesolevel to the macrolevel. Using automated scripts, researchers can construct different kinds of nanomaterials, create flexible simulation schemas and define how data are transferred between engaged software modules and tools. The package makes it possible to analyze structural, thermophysical, mechanical properties, the cohesive energy density, the viscosity of polymer melts, and the diffusion of small molecules. Due to the client–server organization, the package can perform calculations on local and remote computing facilities and transfer the most time-consuming calculations to supercomputers. Examples of preparation and characterization of a cross-linked polymer matrix, a clay-based nanocomposite, and analyzing their properties illustrate MULTICOMP package operation.

AB - We present a MULTICOMP package developed for multiscale modeling of polymer-based nanomaterials. The package implements GUI-based tools for the automatic construction of various types of polymer systems with the transition from the atomistic level of modeling to the mesolevel and from the mesolevel to the macrolevel. Using automated scripts, researchers can construct different kinds of nanomaterials, create flexible simulation schemas and define how data are transferred between engaged software modules and tools. The package makes it possible to analyze structural, thermophysical, mechanical properties, the cohesive energy density, the viscosity of polymer melts, and the diffusion of small molecules. Due to the client–server organization, the package can perform calculations on local and remote computing facilities and transfer the most time-consuming calculations to supercomputers. Examples of preparation and characterization of a cross-linked polymer matrix, a clay-based nanocomposite, and analyzing their properties illustrate MULTICOMP package operation.

KW - Computer design

KW - Multiscale simulations

KW - Nanotechnology

KW - Polymer nanocomposites

KW - Software package

UR - http://www.scopus.com/inward/record.url?scp=85139298308&partnerID=8YFLogxK

U2 - 10.1016/j.commatsci.2022.111832

DO - 10.1016/j.commatsci.2022.111832

M3 - ???researchoutput.researchoutputtypes.contributiontojournal.article???

AN - SCOPUS:85139298308

SN - 0927-0256

VL - 216

JO - Computational Materials Science

JF - Computational Materials Science

M1 - 111832

ER -

MULTICOMP package for multilevel simulation of polymer nanocomposites

Abstract

Funding

Keywords

Access to Document

Other files and links

Fingerprint

Cite this