Equation of State for the Lennard-Jones Truncated and Shifted Model Fluid

Thol, Monika; Rutkai, Gábor; Span, Roland; Vrabec, Jadran; Lustig, Rolf

doi:10.1007/s10765-014-1764-4

Cited by 60 publications

(127 citation statements)

References 33 publications

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“…The resulting saturated vapor and liquid densities agreed well with data from the literature. [39][40][41][42][43] Then evaporation was initiated by removing all particles that propagated into the vapor beyond a distance L v = 52 from the interface. To drive evaporation, the bulk liquid phase with a distance L n from the interface was thermostated by dividing it into bins with a thickness ∆z = 0.5 which were independently kept at constant temperature by velocity scaling.…”

Section: Molecular Model and Simulation Methodsmentioning

confidence: 99%

Communication: Evaporation: Influence of heat transport in the liquid on the interface temperature and the particle flux

Heinen

Vrabec

Fischer³

2016

The Journal of Chemical Physics

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Molecular dynamics simulations are reported for the evaporation of a liquid into vacuum, where a Lennard-Jones type fluid with truncated and shifted potential at 2.5σ is considered. Vacuum is enforced locally by particle deletion and the liquid is thermostated in its bulk so that heat flows to the planar interface driving stationary evaporation. The length of the non-thermostated transition region between the bulk liquid and the interface Ln is under study. First, it is found for the reduced bulk liquid temperature Tl/Tc = 0.74 (Tc is the critical temperature) that by increasing Ln from 5.2σ to 208σ the interface temperature Ti drops by 17% and the evaporation flux decreases by a factor of 4.4. From a series of simulations for increasing values of Ln, an asymptotic value Ti∞ of the interface temperature for Ln → ∞ can be estimated which is 21% lower than the bulk liquid temperature Tl. Second, it is found that the evaporation flux is solely determined by the interface temperature Ti, independent on Tl or Ln. Combining these two findings, the evaporation coefficient α of a liquid thermostated on a macroscopic scale is estimated to be α ≈ 0.14 for Tl/Tc = 0.74.

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Section: Molecular Model and Simulation Methodsmentioning

confidence: 99%

Communication: Evaporation: Influence of heat transport in the liquid on the interface temperature and the particle flux

Heinen

Vrabec

Fischer³

2016

The Journal of Chemical Physics

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“…5 and 6 show the variation of the Grüneisen parameter with temperature, along various isobars, calculated using Eqns. (8)e(10) and (15). It is evident from the figures that the slopes of the isobars are negative and about the same magnitude in both the solid as well as the fluid phases.…”

Section: Grüneisen Parametermentioning

confidence: 82%

“…(5) and (6) were not satisfied in some ranges in the older equations. Recent works, based on Helmholtz energy equation of state [2,3,14] and molecular dynamic simulations [15], use the conditions in Eqns. (5) and (6) to fit the equation of state with experimental data.…”

Section: Introductionmentioning

confidence: 99%

Identification of the phase of a substance from the derivatives of pressure, volume and temperature, without prior knowledge of saturation properties: Extension to solid phase

Jayanti

Venkatarathnam

2016

Fluid Phase Equilibria

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“…When higher accuracy is needed, corresponding-state methods like Lee-Kesler [16], extended corresponding state methods like SPUNG [17], or multi-parameter EoS like GERG-2008 [18] are taken advantage of. The most accurate representation of the LJ model has been achieved by using so-called multi-parameter EoS [19]. Even though this type of EoS has unparalleled accuracy in the regions where data are available, they exhibit unphysical behaviour in the two-phase region, which makes them unsuitable for several applications such as prediction of interfacial phenomena with density functional theory [20].…”

Section: Introductionmentioning

confidence: 99%

Thermodynamic properties of the 3D Lennard-Jones/spline model

et al. 2019

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In the Lennard-Jones spline (LJ/s) model, the Lennard-Jones (LJ) potential is truncated and splined so that both the pair potential and the force continuously approach zero at rc ≈ 1.74σ. It exhibits the same structural features as the LJ model, but the thermodynamic properties are different due to the shorter range of the potential. One advantage of the model is that simulation times are much shorter. In this work, we present a systematic map of the thermodynamic properties of the LJ/s model from molecular dynamics and Gibbs ensemble Monte Carlo simulations. Accurate results are presented for gas/liquid, liquid/solid and gas/solid coexistence curves, supercritical isotherms up to a reduced temperature of 2 (in LJ units), surface tensions, speed of sound, the Joule-Thomson inversion curve, and the second to fourth virial coefficients. The critical point for the LJ/s model is estimated to be T * c = 0.885 ± 0.002 and P * c = 0.075 ± 0.001, respectively. The triple point is estimated to T * tp = 0.547 ± 0.005 and P * tp = 0.0016 ± 0.0002. Despite the simplicity of the model, the acentric factor was found to be as large as 0.07±0.02. The coexistence densities, saturation pressure, and supercritical isotherms of the LJ/s model were fairly well represented by the Peng-Robison equation of state. We find that Barker-Henderson perturbation theory works much more poorly for the LJ/s model than for the LJ model. The first-order perturbation theory overestimates the critical temperature and pressure by about 10% and 90%, respectively. A second-order perturbation theory that uses the mean compressibility approximation shifts the critical point closer to simulation data, but makes the prediction of the saturation densities worse. It is hypothesized that the reason for this is that the mean compressibility approximation gives a poor representation of the second-order perturbation term for the LJ/s model and that a correction factor is needed at high densities.Our main conclusion is that we at the moment do not have a theory or model that adequately represents the thermodynamic properties of the LJ/s system.

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Equation of State for the Lennard-Jones Truncated and Shifted Model Fluid

Cited by 60 publications

References 33 publications

Communication: Evaporation: Influence of heat transport in the liquid on the interface temperature and the particle flux

Communication: Evaporation: Influence of heat transport in the liquid on the interface temperature and the particle flux

Identification of the phase of a substance from the derivatives of pressure, volume and temperature, without prior knowledge of saturation properties: Extension to solid phase

Thermodynamic properties of the 3D Lennard-Jones/spline model

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