A ReaxFF force field for sodium intrusion in graphitic cathodes

被引：18

作者：

Hjertenaes, Eirik ^{[1
]}

Anh Quynh Nguyen ^{[1
]}

Koch, Henrik ^{[1
,2
,3
]}

机构：

[1] Norwegian Univ Sci & Technol NTNU, N-7491 Trondheim, Norway

[2] Stanford Univ, Dept Chem, Stanford, CA 94304 USA

[3] Stanford Univ, PULSE Inst, Stanford, CA 94304 USA

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2016年 / 18卷 / 46期

关键词：

ELECTRONEGATIVITY EQUALIZATION; ALUMINUM ELECTROLYSIS; CHARGE-TRANSFER; DENSITY; ENERGY; INTERCALATION; SIMULATIONS; REACTIVITY; MODEL; ION;

D O I：

10.1039/c6cp06774c

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：

Sodium intercalation and adsorption on graphitic carbon plays an important role in cathode wear during aluminium electrolysis and is relevant for sodium ion battery (NIB) applications. We present a parameter set for the ReaxFF formalism trained to describe sodium interactions with graphitic carbon. The force field developed reproduce the training data with reasonable accuracy and displays qualitatively adequate predictive power. The force field is applied in hybrid grand canonical Monte Carlo-molecular dynamics (GC-MC/MD) simulations of model systems representative of sodium intrusion in graphitic carbon cathodes used in aluminium electrolysis.

引用

页码：31431 / 31440

页数：10

共 48 条

[1] Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques [J].

Aktulga, H. M. ;

Fogarty, J. C. ;

Pandit, S. A. ;

Grama, A. Y. .

PARALLEL COMPUTING, 2012, 38 (4-5) :245-259

[2]

[Anonymous], 2014, ADF2014

[3] Formation of graphite structure in carbon crystallites [J].

Belenkov, EA .

INORGANIC MATERIALS, 2001, 37 (09) :928-934

[4]

BERGER D, 1975, CHEM PHYS CARBON, V12, P1

[5] PENETRATION AND CHEMICAL-REACTIONS IN CARBON CATHODES DURING ALUMINUM ELECTROLYSIS .1. LABORATORY EXPERIMENTS [J].

BRILLOIT, P ;

LOSSIUS, LP ;

OYE, HA .

METALLURGICAL TRANSACTIONS B-PROCESS METALLURGY, 1993, 24 (01) :75-89

[6]

Brisson PY, 2005, CAN METALL QUART, V44, P265

[7]

BURCHART ED, 1992, ZEOLITES, V12, P183

[8] Reactivity between carbon cathode materials and electrolyte based on industrial and laboratory data [J].

Chauke, L. ;

Garbers-Craig, A. M. .

CARBON, 2013, 58 :40-45

[9] QTPIE:: Charge transfer with polarization current equalization.: A fluctuating charge model with correct asymptotics [J].

Chen, Jiahao ;

Martinez, Todd J. .

CHEMICAL PHYSICS LETTERS, 2007, 438 (4-6) :315-320

[10] ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation [J].

Chenoweth, Kimberly ;

van Duin, Adri C. T. ;

Goddard, William A., III .

JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (05) :1040-1053

← 1 2 3 4 5 →