Local pressure components and interfacial tension at a liquid-solid interface obtained by the perturbative method in the Lennard-Jones system

2014 ◽  
Vol 141 (3) ◽  
pp. 034707 ◽  
Author(s):  
K. Fujiwara ◽  
M. Shibahara
Keyword(s):  
Interfacial Tension ◽  
Local Pressure ◽  
Solid Interface ◽  
Lennard Jones ◽  
Perturbative Method

scholarly journals Molecular Dynamics Simulation of Tolman Length and Interfacial Tension of Symmetric Binary Lennard–Jones Liquid

Symmetry ◽  
2021 ◽  
Vol 13 (8) ◽  
pp. 1376
Author(s):  
Hideki Kanda ◽  
Wahyudiono ◽  
Motonobu Goto
Keyword(s):  
Molecular Dynamics ◽  
Interfacial Tension ◽  
Large Scale ◽  
Interfacial Area ◽  
Dynamics Simulation ◽  
Continuum Approximation ◽  
Lennard Jones ◽  
Partially Miscible ◽  
Tolman Length ◽  
Dividing Surface

The Tolman length and interfacial tension of partially miscible symmetric binary Lennard–Jones (LJ) fluids (A, B) was revealed by performing a large-scale molecular dynamics (MD) simulation with a sufficient interfacial area and cutting distance. A unique phenomenon was observed in symmetric binary LJ fluids, where two surfaces of tension existed on both sides of an equimolar dividing surface. The range of interaction εAB between the different liquids and the temperature in which the two LJ fluids partially mixed was clarified, and the Tolman length exceeded 3 σ when εAB was strong at higher temperatures. The results show that as the temperature or εAB increases, the Tolman length increases and the interfacial tension decreases. This very long Tolman length indicates that one should be very careful when applying the concept of the liquid–liquid interface in the usual continuum approximation to nanoscale droplets and capillary phase separation in nanopores.

Meshless Approach to Solving Freezing with Natural Convection

2010 ◽  
Vol 649 ◽  
pp. 205-210 ◽  
Author(s):  
Kosec Gregor ◽  
Božidar Šarler
Keyword(s):  
Liquid Fraction ◽  
Numerical Technique ◽  
Time Development ◽  
Pure Substance ◽  
Freezing Process ◽  
Local Pressure ◽  
Interface Position ◽  
Time Stepping ◽  
Solid Interface ◽  
Numerical Instabilities

This paper for the first time explores the application of the meshless approach, structured on the Local Radial Basis Function Collocation Method (LRBFCM), for solving the freezing process with convection in the liquid phase for a metals-like material in a closed rectangular cavity. The enthalpy one-domain formulation is used to avoid inclusion of additional boundary conditions at the fluid-solid interface. To avoid numerical instabilities, the freezing of a pure substance is modeled by a narrow phase change interval. The fluid flow is solved by a local pressure-velocity coupling, based on the mass continuity violation [1-3], and the explicit time stepping is used to drive the system to the free boundary solution. The results are presented through temperature and streamfunction contours and the liquid-solid interface position at the steady state, as well as the time development of the average Nusselt number and the time development of the cavity average liquid fraction. Results are validated with already benchmarked melting example [3]. The paper represents first steps in solution of the Hebdich and Hunt experiment by an alternative numerical technique, different from the classical finite volume or finite element methods [4].

scholarly journals Macromolecular Regulators Have Matching Effects on the Phase Equilibrium and Interfacial Tension of Biomolecular Condensates

2021 ◽  
Author(s):  
Konstantinos Mazarakos ◽  
Huan-Xiang Zhou
Keyword(s):  
Phase Equilibrium ◽  
Phase Separation ◽  
Interfacial Tension ◽  
Intermolecular Interactions ◽  
Model Systems ◽  
Cellular Functions ◽  
Lennard Jones ◽  
Dynamics Simulations ◽  
Macromolecular Composition ◽  
Initial Results

ABSTRACTThe 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 interactions 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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