Determination of the Melting Curve of the Modified Lennard-Jones System Using the Nonequilibrium Relaxation Method

2017 ◽  
Vol 86 (2) ◽  
pp. 025001 ◽  
Author(s):  
Yuta Asano ◽  
Kazuhiro Fuchizaki
Keyword(s):  
Melting Curve ◽  
Relaxation Method ◽  
Lennard Jones

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.

Spinodal and the melting curve of a Lennard-Jones crystal at negative pressure

2005 ◽  
Vol 50 (6) ◽  
pp. 303-307 ◽  
Author(s):  
V. G. Baidakov ◽  
S. P. Protsenko
Keyword(s):  
Negative Pressure ◽  
Melting Curve ◽  
Lennard Jones

Determination of Helicobacter pylori cagA, vacA genotypes with real-time PCR melting curve analysis

2001 ◽  
Vol 95 (1-6) ◽  
pp. 369-377 ◽  
Author(s):  
Agnes Ruzsovics ◽  
Bela Molnar ◽  
Zsuzsa Unger ◽  
Zsolt Tulassay ◽  
Laszlo Pronai
Keyword(s):  
Helicobacter Pylori ◽  
Real Time ◽  
Real Time Pcr ◽  
Melting Curve ◽  
Curve Analysis ◽  
Melting Curve Analysis

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.

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