Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many body (COMB) potentials

Liang, Tao; Shan, Tzu Ray; Cheng, Yu; Devine, Bryce D.; Noordhoek, Mark J.; Li, Yangzhong; Lu, Zhize; Phillpot, Simon R.; Sinnott, Susan B.

doi:10.1016/j.mser.2013.07.001

Cited by 245 publications

(208 citation statements)

References 138 publications

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“…However, Wei et al [22] benchmarked various potentials for graphene against density--functional theory (DFT) data and found that the ReaxFF potential performed poorly. By contrast, the REBO2 potential performed quite well and the third generation of the COMB potential (COMB3) [9,10] uses the REBO2 C--C interaction at shorter distances. Also, a parameterisation of the COMB3 formalism has already been successfully used to study hydrocarbons on Cu surfaces [9] as well as surface oxidation of Cu [23].…”

Section: Computational Detailsmentioning

confidence: 93%

“…The empirical potentials required to model graphene on Cu must meet some rather tough requirements. In section 2 of this paper we will explain our choice of the charge optimised many--body potential (COMB) [9,10] and provide details of how simulations were carried out. In section 3.1 we first present and discuss results of how the COMB potential describes various properties of the graphene/Cu system.…”

Section: Introductionmentioning

confidence: 99%

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Molecular dynamics simulation of graphene on Cu (1 0 0) and (1 1 1) surfaces

Klaver

Zhu

Sluiter

et al. 2015

Carbon

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We present results of molecular dynamics simulations of graphene on Cu surfaces. Interactions were modelled with the Charge Optimized Many Body potential, which gives a reasonable though not flawless description of the graphene--Cu system. The interaction between Cu and complete graphene sheets is characterized by an 'averaged out' interaction at a large bonding distance.Many bonding characteristics are indifferent to the details of how the Cu surface atoms are arranged, including the surface orientation and even if the surface is solid or molten. Graphene edges have a strong interaction with the Cu substrates.Systems were modelled at various temperatures, ranging from 0 K to the Cu melting temperature. At high temperature we find that the presence of graphene slightly stabilizes the Cu surface and retards surface melting. After cooling down to room temperature, the Cu substrate is 1.7% smaller than the graphene due to difference thermal expansion coefficients. This leads to the formation of wrinkles in graphene. Single wrinkles experience only small migration barriers and are quite mobile. When multiple wrinkles intersect, they form immobile knots that hinder further movement of the connected wrinkles. The elastic energy of the wrinkles and knots due to bending of the graphene is determined.© 2017 Manuscript version made available under CC-BY-NC-ND 4.0 license https://creativecommons.org/licenses/by-nc-nd/4.0/ Link to formal publication "Carbon" (Elsevier): https://doi

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Section: Computational Detailsmentioning

confidence: 93%

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulation of graphene on Cu (1 0 0) and (1 1 1) surfaces

Klaver

Zhu

Sluiter

et al. 2015

Carbon

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“…There are specialised methods for accelerating AIMD, but each has its own issues and subtleties (Voter 1997a(Voter , b, 1998Sørensen and Voter 2000;Laio and Parrinello 2002). The RMD methods employ reactive interatomic potentials (Abell 1985;Tersoff 1988;Brenner 1990;Stuart et al 2000;van Duin et al 2001;Brenner et al 2002;Su and Goddard 2007;Shan et al 2010;Knippenberg et al 2012;Liang et al 2013), or are based on the use of switching functions (Nyden et al 1992). Both approaches have been used for studying the thermal decomposition of polymers.…”

Section: Introductionmentioning

confidence: 99%

High-temperature decomposition of the cellulose molecule: a stochastic molecular dynamics study

Paajanen

Vaari

2017

Cellulose

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The kinetics and products of cellulose pyrolysis can be studied using large-scale molecular dynamics simulations at high temperatures, where the reaction rates are high enough to make the simulation times practical. We carried out molecular dynamics simulations employing the ReaxFF reactive force field to study the initial step of the thermal decomposition process. We gathered statistics of simulated reactive events at temperatures ranging from 1400 to 2200 K, considering cellulose molecules with different molecular weights and initial conformations. Our simulations suggest that, in gas-phase conditions at these high temperatures, the decomposition occurs primarily through random cleavage of the b(1 ? 4)-glycosidic bonds, for which we obtained an activation energy of (171 ± 2) kJ mol -1 and a frequency factor of 1:07 AE 0:12 ð ÞÂ10 15 s -1 . We did not observe dependency of the kinetic parameters on the molecular weight or initial conformation. Some of the decomposition reactions involved the release of low-molecular-weight products. Excluding radicals, the most commonly observed species were glycolaldehyde, water, formaldehyde and formic acid. Many of our observations are supported by the existing experimental and theoretical knowledge. We did not, however, observe the formation of levoglucosan, which is the dominant product in conventional pyrolysis experiments at much lower temperatures. This is understandable, since the high temperatures can force the dominance of radical reactions over pericyclic reactions. Nevertheless, our results support further use of ReaxFF-based molecular dynamics simulations in the study of cellulose pyrolysis.

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“…More details of the COMB3 potential and the parameters for the Ti-C system can be found elsewhere. [19,21] bonding environment changes. [19] M A N U S C R I P T…”

Section: Classical Molecular Dynamics Simulationsmentioning

confidence: 99%

Computational investigation on CO2 adsorption in titanium carbide-derived carbons with residual titanium

Zhang

Dutzer

Liang

et al. 2017

Carbon

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This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. AbstractWe develop a new approach for modeling titanium carbide derived-carbon (TiC-CDC) systems with residual titanium by the generation of modified atomistic structures based on a silicon carbide derived-carbon (SiC-CDC) model and the application of weighted combinations of these structures.In our approach, the original SiC-CDC structure is modified by (i) removing carbon, (ii) adding carbon and (iii) adding titanium. The new atomic scale carbide-derived carbon (CDC) structures are investigated using classical molecular dynamics simulations, and their pure CO 2 adsorption isotherms are calculated using grand canonical Monte Carlo simulations. The system of TiC-CDC with residual titanium is modeled as weighted combinations of pure carbon CDC structures, CDC structures with titanium and a TiC crystalline structure. Our modeling is able to produce both M A N U S C R I P T A C C E P T E D ACCEPTED MANUSCRIPTstructural properties and adsorption isotherms in accordance with experimental data. The fraction of different models in the systems successfully reflects the structural differences in various experimental TiC-CDC samples. The modeling also suggests that in partially etched TiC-CDC systems, the titanium that may be accessible to CO 2 gas at the transitional interface may provide significant interaction sites for CO 2 and may lead to more efficient overall gas adsorption.

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Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many body (COMB) potentials

Cited by 245 publications

References 138 publications

Molecular dynamics simulation of graphene on Cu (1 0 0) and (1 1 1) surfaces

Molecular dynamics simulation of graphene on Cu (1 0 0) and (1 1 1) surfaces

High-temperature decomposition of the cellulose molecule: a stochastic molecular dynamics study

Computational investigation on CO2 adsorption in titanium carbide-derived carbons with residual titanium

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