Influence of Curvature on the Transfer Coefficients for Evaporation and Condensation of Lennard-Jones Fluid from Square-Gradient Theory and Nonequilibrium Molecular Dynamics

2015 ◽  
Vol 119 (15) ◽  
pp. 8160-8173 ◽  
Author(s):  
Øivind Wilhelmsen ◽  
Thuat T. Trinh ◽  
Signe Kjelstrup ◽  
Dick Bedeaux
Keyword(s):  
Molecular Dynamics ◽  
Nonequilibrium Molecular Dynamics ◽  
Gradient Theory ◽  
Transfer Coefficients ◽  
Evaporation And Condensation ◽  
Lennard Jones ◽  
Square Gradient Theory

A Study on Inverted Temperature Profile Based on Nonequilibrium Molecular Dynamics Simulation

2010 ◽  
Author(s):  
Atsushi Tokunaga ◽  
Gyoko Nagayama ◽  
Takaharu Tsuruta
Keyword(s):  
Molecular Dynamics ◽  
Temperature Profile ◽  
Second Law Of Thermodynamics ◽  
Irreversible Thermodynamics ◽  
Dynamics Simulation ◽  
Nonequilibrium Molecular Dynamics ◽  
Previous Theory ◽  
Transfer Rates ◽  
Evaporation And Condensation ◽  
Nonequilibrium Conditions

Problem of the inverted temperature profile in condensation has been discussed at length in kinetic theory. The possible occurrence of the inverted temperature profile raised serious doubts about the validity of the previous theory, because the result seemed physically unreasonable. In this study, nonequilibrium molecular dynamics (NEMD) simulation with two facing surfaces of evaporation and condensation is carried out in order to obtain further evidence for the occurrence of the inverted temperature profile. Heat and mass transfer rates across the liquid-vapor interface during the condensation of argon are calculated for different nonequilibrium conditions given by changing the temperature of evaporating surface. From a view point of irreversible thermodynamics, the criteria for the inverted temperature profile are examined with the NEMD data and we have a conclusion that the inverted temperature profile may occur without contradiction to the second law of thermodynamics. In addition, we found that the molecular reflection at the condensing surface has an important role in the inverted temperature phenomenon. The reflected molecules do not accommodate with the condensing surface so that those molecules raise the temperature in the vicinity of the condensing surface under the nonequilibrium conditions.

scholarly journals Effective Determination of Coexistence Curves using Reversible-Scaling Molecular Dynamics Simulations

2000 ◽  
Vol 653 ◽  
Author(s):  
Maurice de Koning ◽  
Alex Antonelli ◽  
Sidney Yip
Keyword(s):  
Molecular Dynamics ◽  
Md Simulation ◽  
Melting Curve ◽  
Coexistence Curve ◽  
Nonequilibrium Molecular Dynamics ◽  
Computational Cell ◽  
Clapeyron Equation ◽  
Lennard Jones ◽  
Dynamics Simulations

AbstractWe present a simulation technique that allows the calculation of a phase coexistence curve from a single nonequilibrium molecular dynamics (MD) simulation. The approach is based on the simultaneous simulation of two coexisting phases, each in its own computational cell, and the integration of the relevant Clausius-Clapeyron equation starting from a known coexistence point. As an illustration of the effectiveness of our approach we apply the method to explore the melting curve in the Lennard-Jones phase diagram.

Controlling Thermal Conductivity of Alloys via Atomic Ordering

2011 ◽  
Vol 134 (1) ◽  
Author(s):  
John C. Duda ◽  
Timothy S. English ◽  
Donald A. Jordan ◽  
Pamela M. Norris ◽  
William A. Soffa
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Nonequilibrium Molecular Dynamics ◽  
Melt Temperature ◽  
Lennard Jones ◽  
Thermodynamic Conditions ◽  
Order Of Magnitude ◽  
Fixed Composition ◽  
Dynamics Simulations

Many random substitutional solid solutions (alloys) will display a tendency to atomically order given the appropriate kinetic and thermodynamic conditions. Such order–disorder transitions will result in major crystallographic reconfigurations, where the atomic basis, symmetry, and periodicity of the alloy change dramatically. Consequently, phonon behavior in these alloys will vary greatly depending on the type and degree of ordering achieved. To investigate these phenomena, the role of the order–disorder transition on phononic transport properties of Lennard–Jones type binary alloys is explored via nonequilibrium molecular dynamics simulations. Particular attention is paid to regimes in which the alloy is only partially ordered. It is shown that by varying the degree of ordering, the thermal conductivity of a binary alloy of fixed composition can be tuned across an order of magnitude at 10% of the melt temperature, and by a factor of three at 40% of the melt temperature.

Lennard-Jones triple-point bulk and shear viscosities. Green-Kubo theory, Hamiltonian mechanics, and nonequilibrium molecular dynamics

1980 ◽  
Vol 22 (4) ◽  
pp. 1690-1697 ◽  
Author(s):  
William G. Hoover ◽  
Denis J. Evans ◽  
Richard B. Hickman ◽  
Anthony J. C. Ladd ◽  
William T. Ashurst ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Triple Point ◽  
Nonequilibrium Molecular Dynamics ◽  
Hamiltonian Mechanics ◽  
Lennard Jones

Transport coefficients of the Lennard–Jones fluid by molecular dynamics

1986 ◽  
Vol 64 (7) ◽  
pp. 773-781 ◽  
Author(s):  
D. M. Heyes
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Bulk Viscosity ◽  
Shear Viscosity ◽  
Diffusion Coefficients ◽  
Transport Coefficients ◽  
The Self ◽  
Nonequilibrium Molecular Dynamics ◽  
Self Diffusion ◽  
Lennard Jones

New nonequilibrium molecular dynamics (MD) calculations of the shear viscosity, bulk viscosity, and thermal conductivity are presented. Together with the self-diffusion coefficients obtained from equilibrium MD, the success of the Dymond–Batchinski expressions for the density and temperature dependence of these transport coefficients is demonstrated.The shear viscosity and self-diffusion coefficients are very good probes for the approach point of the solid-to-liquid phase change. The bulk viscosity and thermal conductivity are less useful in this respect.

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