Determination of the friction coefficient via the force autocorrelation function. A molecular dynamics investigation for a dense Lennard-Jones fluid

1987 ◽  
Vol 47 (1-2) ◽  
pp. 193-207 ◽  
Author(s):  
R. Vogelsang ◽  
C. Hoheisel
Keyword(s):  
Molecular Dynamics ◽  
Friction Coefficient ◽  
Autocorrelation Function ◽  
Lennard Jones

scholarly journals A variational approach to nucleation simulation

2016 ◽  
Vol 195 ◽  
pp. 557-568 ◽  
Author(s):  
Pablo M. Piaggi ◽  
Omar Valsson ◽  
Michele Parrinello
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Free Energy ◽  
Variational Approach ◽  
Sampling Method ◽  
Enhanced Sampling ◽  
Technical Problems ◽  
Lennard Jones ◽  
Dynamics Simulations

We study by computer simulation the nucleation of a supersaturated Lennard-Jones vapor into the liquid phase. The large free energy barriers to transition make the time scale of this process impossible to study by ordinary molecular dynamics simulations. Therefore we use a recently developed enhanced sampling method [Valsson and Parrinello, Phys. Rev. Lett.113, 090601 (2014)] based on the variational determination of a bias potential. We differ from previous applications of this method in that the bias is constructed on the basis of the physical model provided by the classical theory of nucleation. We examine the technical problems associated with this approach. Our results are very satisfactory and will pave the way for calculating the nucleation rates in many systems.

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.

Multicanonical Molecular Dynamics Simulation Study of the Liquid-Solid and Solid-Solid Transitions in Lennard-Jones Clusters

2011 ◽  
Author(s):  
Toshihiro Kaneko ◽  
Kenji Yasuoka ◽  
Ayori Mitsutake ◽  
Xiao Cheng Zeng
Keyword(s):  
Molecular Dynamics ◽  
Heat Capacity ◽  
Transition Temperature ◽  
Peak Position ◽  
Temperature Curve ◽  
Dynamics Simulation ◽  
Lennard Jones ◽  
Dynamics Simulations ◽  
First Time ◽  
Good Agreement

Multicanonical molecular dynamics simulations are applied, for the first time, to study the liquid-solid and solid-solid transitions in Lennard-Jones (LJ) clusters. The transition temperatures are estimated based on the peak position in the heat capacity versus temperature curve. For LJ31, LJ58 and LJ98, our results on the solid-solid transition temperature are in good agreement with previous ones. For LJ309, the predicted liquid-solid transition temperature is also in agreement with previous result.

scholarly journals New Equation for Predicting Pipe Friction Coefficients Using the Statistical Based Entropy Concepts

Entropy ◽  
2021 ◽  
Vol 23 (5) ◽  
pp. 611
Author(s):  
Yeon-Woong Choe ◽  
Sang-Bo Sim ◽  
Yeon-Moon Choo
Keyword(s):  
Friction Coefficient ◽  
Accurate Determination ◽  
Mean Velocity ◽  
Friction Coefficients ◽  
Flow Discharge ◽  
Comparison Results ◽  
Flow Loss ◽  
Key Variables ◽  
New Equation

In general, this new equation is significant for designing and operating a pipeline to predict flow discharge. In order to predict the flow discharge, accurate determination of the flow loss due to pipe friction is very important. However, existing pipe friction coefficient equations have difficulties in obtaining key variables or those only applicable to pipes with specific conditions. Thus, this study develops a new equation for predicting pipe friction coefficients using statistically based entropy concepts, which are currently being used in various fields. The parameters in the proposed equation can be easily obtained and are easy to estimate. Existing formulas for calculating pipe friction coefficient requires the friction head loss and Reynolds number. Unlike existing formulas, the proposed equation only requires pipe specifications, entropy value and average velocity. The developed equation can predict the friction coefficient by using the well-known entropy, the mean velocity and the pipe specifications. The comparison results with the Nikuradse’s experimental data show that the R2 and RMSE values were 0.998 and 0.000366 in smooth pipe, and 0.979 to 0.994 or 0.000399 to 0.000436 in rough pipe, and the discrepancy ratio analysis results show that the accuracy of both results in smooth and rough pipes is very close to zero. The proposed equation will enable the easier estimation of flow rates.

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