Interfacial properties of binary Lennard-Jones mixtures by molecular simulation and density gradient theory

Stephan, Simon; Langenbach, Kai; Hasse, Hans

doi:10.1063/1.5093603

Cited by 60 publications

(157 citation statements)

References 108 publications

(130 reference statements)

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“…Concerning the numerical simulation of diffuse interface fluids, the evaluation of capillary coefficients is notably discussed by Lin et al [75] and Stephan et al [76]. These coefficients may also be directly evaluated from the kinetic expression or else be evaluated using molecular simulations [7].…”

Section: Discussionmentioning

confidence: 99%

Kinetic derivation of diffuse-interface fluid models

Giovangigli

2020

Phys. Rev. E

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We present a full derivation of capillary fluid equations from the kinetic theory of dense gases. These equations involve van der Waals' gradient energy, Korteweg's tensor, Dunn and Serrin's heat flux as well as viscous and heat dissipative fluxes. Starting from macroscopic equations obtained from the kinetic theory of dense gases, we use a new second order expansion of the pair distribution function in order to derive the diffuse interface model. The capillary extra terms and the capillarity coefficient are then associated with intermolecular forces and the pair interaction potential.

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Section: Discussionmentioning

confidence: 99%

Kinetic derivation of diffuse-interface fluid models

Giovangigli

2020

Phys. Rev. E

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“…182 Additional information on interfacial properties can be obtained with the direct method. 183,184 Data on the surface tension of the Lennard-Jones fluid are also included in the database, cf. Table 1.…”

Section: Introductionmentioning

confidence: 99%

Thermophysical Properties of the Lennard-Jones Fluid: Database and Data Assessment

Stephan

Thol

Vrabec

et al. 2019

J. Chem. Inf. Model.

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120

138

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Literature data on thermophysical properties of the Lennard-Jones fluid, which were sampled with Molecular Dynamics and Monte Carlo simulations, were reviewed and assessed. The literature data was complemented by simulation data from the present work that was taken in regions in which previously only sparse data was available. Data on homogeneous state points (for given temperature T and density ρ: pressure p, thermal expansion coefficient α, isothermal compressibility β, thermal pressure coefficient γ, internal energy u, isochoric heat capacity c v , isobaric heat capacity c p , Grüneisen coefficient Γ, Joule-Thomson coefficient µ JT , speed of sound w, Helmholtz energy a, chemical potential µ, surface tension γ) was considered as well as data on the vapor-liquid equilibrium (for given T : vapor pressure p s , saturated liquid and vapor densities ρ and ρ , enthalpy of vaporization ∆h v). The entire set of available data, which contains about 35,000 data points, was digitalized and included in a database, which is made available in the electronic supplementary material of this paper. Different consistency tests were applied to assess the accuracy and precision of the data. The data on homogeneous states were evaluated point-wise using data from their respective 1 vicinity and equations of state. Approximately 5% of all homogeneous bulk data were discarded as outliers. The vapor-liquid equilibrium data were assessed by tests based on the compressibility factor, the Clausius-Clapeyron equation, and by an outlier test. Seven particularly reliable vapor-liquid equilibrium data sets were identified. The mutual agreement of these data sets is approximately ±1% for the vapor pressure, ±0.2% for the saturated liquid density, ±1% for the saturated vapor density, and ±0.75% for the enthalpy of vaporizationexcluding the region close to the critical point.

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“…Here we note only a few studies that have direct relevance to the present work. Lee et al 24 and Stephan et al 25 both reported interfacial tensions for binary mixtures of Lennard‐Jones particles. The latter study presented interfacial tensions when the strength of the cross‐species interactions was varied.…”

Section: Introductionmentioning

confidence: 99%

Macromolecular regulators have matching effects on the phase equilibrium and interfacial tension of biomolecular condensates

Mazarakos

Zhou

2021

Protein Science

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The interfacial tension of phase‐separated biomolecular condensates affects their fusion and multiphase organization, and yet how this important property depends on the composition and interactions of the constituent macromolecules is poorly understood. Here we use molecular dynamics simulations to determine the interfacial tension and phase equilibrium of model condensate‐forming systems. The model systems consist of binary mixtures of Lennard‐Jones particles or chains of such particles. We refer to the two components as drivers and regulators; the former has stronger self‐interactions and hence a higher critical temperature (Tc) for phase separation. In previous work, we have shown that, depending on the relative strengths of driver‐regulator and driver‐driver interactions, regulators can either promote or suppress phase separation (i.e., increase or decrease Tc). Here we find that the effects of regulators on Tc quantitatively match the effects on interfacial tension (γ). This important finding means that, when a condensate‐forming system experiences a change in macromolecular composition or a change in intermolecular interactions (e.g., by mutation or posttranslational modification, or by variation in solvent conditions such as temperature, pH, or salt), the resulting change in Tc can be used to predict the change in γ and vice versa. We also report initial results showing that disparity in intermolecular interactions drives multiphase coexistence. These findings provide much needed guidance for understanding how biomolecular condensates mediate cellular functions.

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Interfacial properties of binary Lennard-Jones mixtures by molecular simulation and density gradient theory

Cited by 60 publications

References 108 publications

Kinetic derivation of diffuse-interface fluid models

Kinetic derivation of diffuse-interface fluid models

Thermophysical Properties of the Lennard-Jones Fluid: Database and Data Assessment

Macromolecular regulators have matching effects on the phase equilibrium and interfacial tension of biomolecular condensates

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