Simulations of melting of polyatomic solids and nanoparticles

被引：27

作者：

Alavi, Saman

Thompson, Donald L.

机构：

[1] Natl Res Council Canada, Steacie Inst Mol Sci, Ottawa, ON K1A 0R6, Canada

[2] Univ Missouri, Dept Chem, Columbia, MO 65211 USA

来源：

MOLECULAR SIMULATION | 2006年 / 32卷 / 12-13期

关键词：

molecular dynamics simulations; simulations of melting; molecular solids; DL_POLY; melting mechanism;

D O I：

10.1080/08927020600823158

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Molecular dynamics (MD) methods for calculating the melting point of complex molecular and ionic solids and nanoparticles are described. Various approaches for simulating melting and computing the thermodynamic melting point are discussed along with some force fields that have been used in simulations of the melting of molecular and ionic solids. The different structural, energetic and dynamical quantities used to characterize the melting transition are described. The article ends with a discussion of selected examples of melting point calculations of bulk solids and nanoparticles. Pointers on how each method can be implemented in DL_POLY are given.

引用

页码：999 / 1015

页数：17

共 74 条

[1] Molecular dynamics study of the melting of nitromethane
Agrawal, PM
Rice, BM
Thompson, DL
[J]. JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (18) : 9617 - 9627
[2] Molecular dynamics study of the effects of voids and pressure in defect-nucleated melting simulations
Agrawal, PM
Rice, BM
Thompson, DL
[J]. JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (21) : 9680 - 9688
[3] Molecular dynamics simulations of the melting of 1,3,3-trinitroazetidine
Agrawal, PM
Rice, BM
Zheng, LQ
Velardez, GF
Thompson, DL
[J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110 (11) : 5721 - 5726
[4] Molecular dynamics simulations of the melting of aluminum nanoparticles
Alavi, S
Thompson, DL
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (04) : 1518 - 1523
[5] Molecular dynamics studies of melting and some liquid-state properties of 1-ethyl-3-methylimidazolium hexafluorophosphate [emim][PF6] -: art. no. 154704
Alavi, S
Thompson, DL
[J]. JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (15)
[6] Simulations of the solid, liquid, and melting of 1-n-butyl-4-amino-1,2,4-triazolium bromide
Alavi, S
Thompson, DL
[J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (38) : 18127 - 18134
[7] Alavi S, 2004, MATER RES SOC SYMP P, V800, P329
[8] A molecular-dynamics study of structural and physical properties of nitromethane nanoparticles
Alavi, S
Thompson, DL
[J]. JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (21) : 10231 - 10239
[9] ALLEN MP, 2000, COMPUTER SIMULATION
[10] [Anonymous], 2000, UNDERSTANDING MOL SI

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