Molybdenum disulfide and water interaction parameters

被引：30

作者：

Heiranian, Mohammad ^{[1
]}

Wu, Yanbin ^{[1
]}

Aluru, Narayana R. ^{[1
]}

机构：

[1] Univ Illinois, Beckman Inst Adv Sci & Technol, Dept Mech Sci & Engn, Urbana, IL 61801 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2017年 / 147卷 / 10期

基金：

美国国家科学基金会;

关键词：

EXCHANGE-CORRELATION ENERGY; COLLECTIVE DESCRIPTION; ELECTRON INTERACTIONS; MOLECULAR-DYNAMICS; METALLIC SURFACE; COMBINING RULES; CARBON; TRANSPORT; GRAPHENE; APPROXIMATION;

D O I：

10.1063/1.5001264

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：

Understanding the interaction between water and molybdenum disulfide (MoS2) is of crucial importance to investigate the physics of various applications involving MoS2 and water interfaces. An accurate force field is required to describe water and MoS2 interactions. In this work, water-MoS2 force field parameters are derived using the high-accuracy random phase approximation (RPA) method and validated by comparing to experiments. The parameters obtained from the RPA method result in water-MoS2 interface properties (solid-liquidwork of adhesion) in good comparison to the experimental measurements. An accurate description of MoS2-water interaction will facilitate the study of MoS2 in applications such as DNA sequencing, sea water desalination, and power generation. Published by AIP Publishing.

引用

页数：7

共 63 条

[1] Metal island growth and dynamics on molybdenite surfaces [J].

Becker, U ;

Rosso, KM ;

Weaver, R ;

Warren, M ;

Hochella, MF .

GEOCHIMICA ET COSMOCHIMICA ACTA, 2003, 67 (05) :923-934

[2] THE MISSING TERM IN EFFECTIVE PAIR POTENTIALS [J].

BERENDSEN, HJC ;

GRIGERA, JR ;

STRAATSMA, TP .

JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (24) :6269-6271

[3] The effects of deviations from Lorentz-Berthelot rules on the properties of a simple mixture [J].

Boda, Dezsoe ;

Henderson, Douglas .

MOLECULAR PHYSICS, 2008, 106 (20) :2367-2370

[4] A COLLECTIVE DESCRIPTION OF ELECTRON INTERACTIONS .1. MAGNETIC INTERACTIONS [J].

BOHM, D ;

PINES, D .

PHYSICAL REVIEW, 1951, 82 (05) :625-634

[5] A COLLECTIVE DESCRIPTION OF ELECTRON INTERACTIONS .3. COULOMB INTERACTIONS IN A DEGENERATE ELECTRON GAS [J].

BOHM, D ;

PINES, D .

PHYSICAL REVIEW, 1953, 92 (03) :609-625

[6] COMPUTER-SIMULATION USING PARTICLES - HOCKNEY,RW, EASTWOOD,JW [J].

BUNEMAN, O .

SIAM REVIEW, 1983, 25 (03) :425-426

[7] ON A THEOREM OF IRREVERSIBLE THERMODYNAMICS [J].

CALLEN, HB ;

GREENE, RF .

PHYSICAL REVIEW, 1952, 86 (05) :702-710

[8] Wetting of Mono and Few-Layered WS2 and MoS2 Films Supported on Si/SiO2 Substrates [J].

Chow, Philippe K. ;

Singh, Eklavya ;

Viana, Bartolomeu Cruz ;

Gao, Jian ;

Luo, Jian ;

Li, Jing ;

Lin, Zhong ;

Elias, Ana L. ;

Shi, Yunfeng ;

Wang, Zuankai ;

Terrones, Mauricio ;

Koratkar, Nikhil .

ACS NANO, 2015, 9 (03) :3023-3031

[9] Inadequacy of the Lorentz-Berthelot combining rules for accurate predictions of equilibrium properties by molecular simulation [J].

Delhommelle, J ;

Millié, P .

MOLECULAR PHYSICS, 2001, 99 (08) :619-625

[10] Electron correlation methods based on the random phase approximation [J].

Eshuis, Henk ;

Bates, Jefferson E. ;

Furche, Filipp .

THEORETICAL CHEMISTRY ACCOUNTS, 2012, 131 (01)

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