Development and application of a particle-particle particle-mesh Ewald method for dispersion interactions

Isele-Holder, Rolf E.; Mitchell, Wayne; Ismail, Ahmed E.

doi:10.1063/1.4764089

Cited by 129 publications

(140 citation statements)

References 48 publications

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“…However, thermodynamic properties in heterogeneous systems are very sensitive to a truncation of the intermolecular potential [10,11,38,[47][48][49][50][51][52][53][54][55][56]. For the Lennard-Jones potential, a large variety of long-range corrections (LRC) exist for heterogeneous systems to account for the inhomogeneity, ranging from Ewald summation techniques [57][58][59], the Fast Multipole Method (FMM) [60] and Multilevel Summation (MLS) [61] to slab-based LRC techniques [62][63][64]. In terms of the thermodynamic results, the different methods deliver a similar degree of accuracy for Lennard-Jones systems [58,61,63,64].…”

Section: Simulations With the Mie Potentialmentioning

confidence: 99%

“…For the Lennard-Jones potential, a large variety of long-range corrections (LRC) exist for heterogeneous systems to account for the inhomogeneity, ranging from Ewald summation techniques [57][58][59], the Fast Multipole Method (FMM) [60] and Multilevel Summation (MLS) [61] to slab-based LRC techniques [62][63][64]. In terms of the thermodynamic results, the different methods deliver a similar degree of accuracy for Lennard-Jones systems [58,61,63,64]. For the Mie potential, no LRC for heterogeneous systems exist, to the best of our knowledge.…”

Section: Simulations With the Mie Potentialmentioning

confidence: 99%

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Simultaneous description of bulk and interfacial properties of fluids by the Mie potential

et al. 2016

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The vapor-liquid equilibrium (VLE) of the Mie potential, where the dispersive exponent is constant (m = 6) while the repulsive exponent n is varied between 9 and 48, is systematically investigated by molecular simulation. For systems with planar vapor-liquid interfaces, long-range correction expressions are derived, so that interfacial and bulk properties can be computed accurately. The present simulation results are found to be consistent with the available body of literature on the Mie fluid which is substantially extended. On the basis of correlations for the considered thermodynamic properties, a multicriteria optimization becomes viable. Thereby, users can adjust the three parameters of the Mie potential to the properties of real fluids, weighting different thermodynamic properties according to their importance for a particular application scenario. In the present work, this is demonstrated for carbon dioxide for which different competing objective functions are studied which describe the accuracy of the model for representing the saturated liquid density, the vapor pressure and the surface tension. It is shown that models can be found which describe simultaneously the saturated liquid density and vapor pressure with good accuracy, and it is discussed to what extent this accuracy can be upheld as the model accuracy for the surface tension is further improved.

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Section: Simulations With the Mie Potentialmentioning

confidence: 99%

Section: Simulations With the Mie Potentialmentioning

confidence: 99%

Simultaneous description of bulk and interfacial properties of fluids by the Mie potential

et al. 2016

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“…Only in this case a mesh-based long-range dispersion correction was applied for the non-bonded interactions (both Lennard Jones and electrostatic). 68,69 For each system of interest, the initial configuration was subjected to a 5 ns equilibration run in order to relax the IL film. Subsequently prolonged production simulations of duration varying from 30-40 ns were performed.…”

Section: Surface Tensionmentioning

confidence: 99%

Thermophysical properties of imidazolium tricyanomethanide ionic liquids: experiments and molecular simulation

Zubeir

Rocha

Vergadou

et al. 2016

Phys. Chem. Chem. Phys.

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The low-viscous tricyanomethanide ([TCM]À )-based ionic liquids (ILs) are gaining increasing interest as attractive fluids for a variety of industrial applications. The thermophysical properties (density, viscosity, surface tension, electrical conductivity and self-diffusion coefficient) of the 1-alkyl-3-methylimidazolium tricyanomethanide [C n mim][TCM] (n = 2, 4 and 6-8) IL series were experimentally measured over the temperature range from 288 to 363 K. Moreover, a classical force field optimized for the imidazolium-based[TCM] À ILs was used to calculate their thermodynamic, structural and transport properties (density, surface tension, self-diffusion coefficients, viscosity) in the temperature range from 300 to 366 K. The predictions were directly compared against the experimental measurements. The effects of anion and alkyl chain length on the structure and thermophysical properties have been evaluated. In cyano-based ILs, the density decreases with increasing molar mass, in contrast to the behavior of the fluorinated anions, being in agreement with the literature. The contribution per -CH 2 -group to the increase of the viscosity presents the following sequence: The experimentally determined self-diffusion coefficients of the cations are in good agreement with the molecular simulation predictions, in which a decrease of the self-diffusion of the cations with increasing alkyl chain length is observed with a simultaneous increase in viscosity and for the longer alkyl lengths the anion becomes more mobile than the cation.

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“…Because of the relatively large system size with E3 Â 10 5 particles and the large coupling constant t T , the thermostat has a negligible effect on the dynamics. 45 We used the PPPM algorithm to compute both long-range electrostatics 51 and dispersion 52,53 interactions in all simulations.…”

Section: Simulation Setupmentioning

confidence: 99%

Smoothing of contact lines in spreading droplets by trisiloxane surfactants and its relevance for superspreading

2015

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ab Superspreading, the greatly enhanced spreading of aqueous solutions of trisiloxane surfactants on hydrophobic substrates, is of great interest in fundamental physics and technical applications. Despite numerous studies in the last 20 years, the superspreading mechanism is still not well understood, largely because the molecular scale cannot be resolved appropriately either experimentally or using continuum simulations. The absence of molecular-scale knowledge has led to a series of conflicting hypotheses based on different assumptions of surfactant behavior. We report a series of large-scale molecular dynamics simulations of aqueous solutions of superspreading and non-superspreading surfactants on different substrates. We find that the transition from the liquid-vapor to the solid-liquid interface is smooth for superspreading conditions, allowing direct adsorption through the contact line. This finding complements a study [Karapetsas et al., J. Fluid Mech., 2011, 670, 5-37], which predicts that superspreading can occur if this adsorption path is possible. Based on the observed mechanism, we provide plausible explanations for the influence of the substrate hydrophobicity, the surfactant chain length, and the surfactant concentration on the superspreading phenomenon. We also briefly address that the observed droplet shape is a mechanism to overcome the Huh-Scriven paradox of infinite viscous dissipation at the contact line.

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Development and application of a particle-particle particle-mesh Ewald method for dispersion interactions

Cited by 129 publications

References 48 publications

Simultaneous description of bulk and interfacial properties of fluids by the Mie potential

Simultaneous description of bulk and interfacial properties of fluids by the Mie potential

Thermophysical properties of imidazolium tricyanomethanide ionic liquids: experiments and molecular simulation

Smoothing of contact lines in spreading droplets by trisiloxane surfactants and its relevance for superspreading

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