The physical interaction of gases with crystalline solids

Steele, William A.

doi:10.1016/0039-6028(73)90264-1

Cited by 1,613 publications

(774 citation statements)

References 22 publications

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“…An all atom representation model has been used for both PMMA and graphene. The atomistic force field, which has been used for the description of the intermolecular and intramolecular interactions of PMMA, is based on OPLS (Jorgensen et al 1996;Price et al 2001 (Steele 1973). Graphene has been represented as a set of LJ carbon atoms, centered at their crystallographic positions.…”

Section: Simulation Methods and Systemsmentioning

confidence: 99%

Structure and dynamics of poly(methyl methacrylate)/graphene systems through atomistic molecular dynamics simulations

Rissanou

Harmandaris

2013

J Nanopart Res

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The main goal of the present work is to examine the effect of graphene layers on the structural and dynamical properties of polymer systems. We study hybrid poly(methyl methacrylate) (PMMA)/graphene interfacial systems, through detailed atomistic molecular dynamics (MD) simulations. In order to characterize the interface, various properties related to density, structure and dynamics of polymer chains are calculated, as a function of the distance from the substrate. A series of different hybrid systems, with width ranging between [2. 60 -13.35] nm, are being modeled. In addition, we compare the properties of the macromolecular chains to the properties of the corresponding bulk system at the same temperature. We observe a strong effect of graphene layers on both structure and dynamics of the PMMA chains. Furthermore the PMMA/graphene interface is characterized by different length scales, depending on the actual property we probe:Density of PMMA polymer chains is larger than the bulk value, for polymer chains close

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Section: Simulation Methods and Systemsmentioning

confidence: 99%

Structure and dynamics of poly(methyl methacrylate)/graphene systems through atomistic molecular dynamics simulations

Rissanou

Harmandaris

2013

J Nanopart Res

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“…In the vicinity of the surfaces, the alkanes experience a potential field due to the solid surfaces. In our simulations, we used a 9-3 wall-potential, which corresponds to the summation of the mean field atomsolid 10-4 potentials from different lattice planes of a solid consisting of Lennard-Jones particles [31]. The values of the parameters are taken from [32], where a simple 9-3 site-wall potential is introduced for a surface with some texture.…”

Section: Simulationsmentioning

confidence: 99%

Structure and solvation forces in confined films of alkanes

Dijkstra¹

1998

Thin Solid Films

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We compute by computer simulations the solvation force of a system of linear and branched alkanes confined in a slab geometry. The solvation force for linear decane oscillates with distance with a periodicity close to the width of the molecules. The branched alkanes, 2-methylundecane and 2-methylheptane, show a similar oscillatory behaviour, however the oscillations are decreased with a factor of about three and show a long-range attractive force. In addition, we show that the critical temperature of the liquid-vapour coexistence of npentane shifts to lower temperatures upon confining.

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“…A primitive cell of the ͑111͒ surface with atomic radius The atom-surface potential is represented by the first term of the Fourier series, 9,27 V͑x,y͒ = 2V G 0 ͭ cos͑G 0 y͒ + cosͫG 0 ͩ ͱ 3 2 x − 1 2 yͪͬ…”

Section: The Model and Systemsmentioning

confidence: 99%

Comprehensive study of the potential energy surface minima of a monolayer on (111) surface

Tkatchenko

2007

Phys. Rev. B

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The potential energy landscape of a monolayer adsorbed on well-ordered ͑111͒ surface is analyzed for periodic cells with a variable number of adsorbate ͑N ads ͒ and substrate ͑N sub ͒ particles. The atom-surface potential is described by the first Fourier series term with variable corrugation, while the lateral interaction in the monolayer is modeled by a repulsive exponential term. Special attention is devoted to the determination of the total number of minima for given N ads and N sub and the probability of relaxation to the global minimum in each of the unit cells, as well as the construction of the lowest energy versus coverage curve as a function of the atom-surface potential corrugation. We find that the global appearance of the energy landscape in the majority of the unit cells is particularly simple, characterized by the global minimum positioned in a very wide basin and the high-energy minima forming a tail structure. However, this rule is broken for several unit cells when the corrugation of the atom-surface potential becomes large, making the location of the global minimum a rather difficult task. Despite the simplicity of our model, phase transitions from commensurate to striped incommensurate to hexagonal incommensurate rotated structures are observed.

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The physical interaction of gases with crystalline solids

Cited by 1,613 publications

References 22 publications

Structure and dynamics of poly(methyl methacrylate)/graphene systems through atomistic molecular dynamics simulations

Structure and dynamics of poly(methyl methacrylate)/graphene systems through atomistic molecular dynamics simulations

Structure and solvation forces in confined films of alkanes

Comprehensive study of the potential energy surface minima of a monolayer on (111) surface

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