Atomistic-scale simulations of chemical reactions: Bridging from quantum chemistry to engineering

被引：149

作者：

Russo, Michael F., Jr. ^{[1
]}

van Duin, Adri C. T. ^{[1
]}

机构：

[1] Penn State Univ, Dept Mech & Nucl Engn, University Pk, PA 16802 USA

来源：

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS | 2011年 / 269卷 / 14期

关键词：

ReaxFF; Reactive force field; Molecular dynamics; MOLECULAR-MECHANICS DESCRIPTION; ELECTRONEGATIVITY EQUALIZATION METHOD; FORCE-FIELD; DYNAMICS SIMULATIONS; CARBON NANOTUBES; P-BLOCK; REAXFF; SHAPES; HYDROCARBONS; OXIDATION;

D O I：

10.1016/j.nimb.2010.12.053

中图分类号：

TH7 [仪器、仪表];

学科分类号：

0804 ; 080401 ; 081102 ;

摘要：

We provide an overview of the ReaxFF reactive force field method and discuss each calculation performed to determine the energy of a system at each iteration step. The concept of bond order is examined as well as how it is used to determine bonding, angle, and torsion energies. The calculation of the Coulomb and van der Waals non-bonded interactions is also discussed. In addition to a description of the ReaxFF method, we also investigate the thermal decomposition dynamics of a zinc-oxide nanowire with and without the presence of water. Our results indicate that the presence of water significantly weakens the ZnO surface bonding and leads to an acceleration of the failure of the material. Published by Elsevier B.V.

引用

页码：1549 / 1554

页数：6

共 23 条

[1] [Anonymous], 2010, AMST DENS FUNCT ADF
[2] EMPIRICAL POTENTIAL FOR HYDROCARBONS FOR USE IN SIMULATING THE CHEMICAL VAPOR-DEPOSITION OF DIAMOND FILMS
BRENNER, DW
[J]. PHYSICAL REVIEW B, 1990, 42 (15): : 9458 - 9471
[3] Studies of fullerenes and carbon nanotubes by an extended bond order potential
Che, JW
Cagin, T
Goddard, WA
[J]. NANOTECHNOLOGY, 1999, 10 (03) : 263 - 268
[4] Mechanical properties of connected carbon nanorings via molecular dynamics simulation
Chen, N
Lusk, MT
van Duin, ACT
Goddard, WA
[J]. PHYSICAL REVIEW B, 2005, 72 (08)
[5] ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation
Chenoweth, Kimberly
van Duin, Adri C. T.
Goddard, William A., III
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (05) : 1040 - 1053
[6] Initiation Mechanisms and Kinetics of Pyrolysis and Combustion of JP-10 Hydrocarbon Jet Fuel
Chenoweth, Kimberly
van Duin, Adri C. T.
Dasgupta, Siddharth
Goddard, William A., III
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2009, 113 (09) : 1740 - 1746
[7] Valence bond concepts applied to the molecular mechanics description of molecular shapes .2. Applications to hypervalent molecules of the P-block
Cleveland, T
Landis, CR
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1996, 118 (25) : 6020 - 6030
[8] Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes
Goddard, W. A., III
Merinov, B.
Van Duin, A.
Jacob, T.
Blanco, M.
Molinero, V.
Jang, S. S.
Jang, Y. H.
[J]. MOLECULAR SIMULATION, 2006, 32 (3-4) : 251 - 268
[9] Development of the ReaxFF reactive force field for mechanistic studies of catalytic selective oxidation processes on BiMoOx
Goddard, William A., III
van Duin, Adri
Chenoweth, Kimberly
Cheng, Mu-Jeng
Pudar, Sanja
Oxgaard, Jonas
Merinov, Boris
Jang, Yun Hee
Persson, Petter
[J]. TOPICS IN CATALYSIS, 2006, 38 (1-3) : 93 - 103
[10] Liquefaction of H2 molecules upon exterior surfaces of carbon nanotube bundles -: art. no. 203108
Han, SS
Kang, JK
Lee, HM
van Duin, ACT
Goddard, WA
[J]. APPLIED PHYSICS LETTERS, 2005, 86 (20) : 1 - 3

← 1 2 3 →