Assessment of atomistic coarse-graining methods

被引：48

作者：

Chen, Youping ^{[1
]}

Zimmerman, Jonathan ^{[2
]}

Krivtsov, Anton ^{[3
]}

McDowell, David L. ^{[4
,5
]}

机构：

[1] Univ Florida, Dept Mech & Aerosp Engn, Gainesville, FL 32611 USA

[2] Sandia Natl Labs, Mech Mat Dept, Livermore, CA 94551 USA

[3] St Petersburg State Polytech Univ, Dept Theoret Mech, St Petersburg 199178, Russia

[4] Georgia Inst Technol, Sch Mat Sci & Engn, Atlanta, GA 30332 USA

[5] Georgia Inst Technol, GW Woodruff Sch Mech Engn, Atlanta, GA 30332 USA

来源：

INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE | 2011年 / 49卷 / 12期

基金：

美国能源部; 美国国家科学基金会;

关键词：

Atomistic model; Coarse-graining; Statistical mechanics; Lattice dynamics; CONNECTING MOLECULAR-DYNAMICS; STATISTICAL-MECHANICS; MICROMORPHIC THEORY; BALANCE LAWS; SIMULATION; VIEWPOINT; TRANSPORT;

D O I：

10.1016/j.ijengsci.2011.03.018

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

This paper reviews classical theories of coarse-graining and gives a short introduction to representative coarse-grained atomistic models that were developed based on structure reduction, an assumption of homogenous deformation, and field representation. The applicability and limitations of these coarse-grained models are analyzed on the basis of their theoretical frameworks as well as the coarse-graining methods they employ. (C) 2011 Elsevier Ltd. All rights reserved.

引用

页码：1337 / 1349

页数：13

共 50 条

[1] Coarse-Graining Approach to Atomistic SpinDynamics
Nystrand, T.
Venemalm, J.
Werpers, J.
Eriksson, O.
Chico, J.
Bergman, A.
[J]. ULTRAFAST MAGNETISM I, 2015, 159 : 162 - 165
[2] Coarse-Graining Methods for Computational Biology
Saunders, Marissa G.
Voth, Gregory A.
[J]. ANNUAL REVIEW OF BIOPHYSICS, VOL 42, 2013, 42 : 73 - 93
[3] Equilibration and coarse-graining methods for polymers
Theodorou, D. N.
[J]. COMPUTER SIMULATIONS IN CONDENSED MATTER SYSTEMS: FROM MATERIALS TO CHEMICAL BIOLOGY, VOL 2, 2006, 704 : 419 - 448
[4] Systematic coarse-graining of atomistic models for simulation of polymeric systems
Sun, Q
Faller, R
[J]. COMPUTERS & CHEMICAL ENGINEERING, 2005, 29 (11-12) : 2380 - 2385
[5] Comparison of iterative inverse coarse-graining methods
Rosenberger, David
Hanke, Martin
van der Vegt, Nico F. A.
[J]. EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 2016, 225 (8-9): : 1323 - 1345
[6] Coarse-graining involving virtual sites: Centers of symmetry coarse-graining
Jin, Jaehyeok
Han, Yining
Voth, Gregory A.
[J]. JOURNAL OF CHEMICAL PHYSICS, 2019, 150 (15):
[7] Comparison of iterative inverse coarse-graining methods
David Rosenberger
Martin Hanke
Nico F.A. van der Vegt
[J]. The European Physical Journal Special Topics, 2016, 225 : 1323 - 1345
[8] On the coarse-graining of grains
Goldhirsch, I.
[J]. IUTAM-ISIMM SYMPOSIUM ON MATHEMATICAL MODELING AND PHYSICAL INSTANCES OF GRANULAR FLOWS, 2010, 1227 : 198 - 207
[9] What is coarse-graining?
Voth, Gregory A.
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2011, 241
[10] RELATIVE COARSE-GRAINING
MARCHAND, JP
[J]. FOUNDATIONS OF PHYSICS, 1977, 7 (1-2) : 35 - 49

← 1 2 3 4 5 →