Determination of rotary diffusivity of poly(n-propyl isocyanate) by molecular dynamics

2006 ◽  
Vol 125 (24) ◽  
pp. 244901
Author(s):  
M. Laso ◽  
N. Jimeno ◽  
L. M. Muneta ◽  
M. Müller
Keyword(s):  
Molecular Dynamics ◽  
Propyl Isocyanate

Determination of the Stress Distribution at the Interface Metal-Oxide: Numerical and Theoretical Considerations

2005 ◽  
Vol 237-240 ◽  
pp. 145-150 ◽  
Author(s):  
Sébastien Garruchet ◽  
A. Hasnaoui ◽  
Olivier Politano ◽  
Tony Montesin ◽  
J. Marcos Salazar ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Stress Distribution ◽  
Oxide Film ◽  
Metal Oxide ◽  
Reaction Kinetics ◽  
Analytical Model ◽  
Equilibrium Thermodynamics ◽  
Theoretical Considerations ◽  
Molecular Dynamics Results

In this paper we give a brief presentation of the approaches we have recently developed on the oxidation of metals. Firstly, we present an analytical model based on non-equilibrium thermodynamics to describe the reaction kinetics present during the oxidation of a metal. Secondly, we present the molecular dynamics results obtained with a code specially tailored to study the oxidation and growth of an oxide film of aluminium. Our simulations present an excellent agreement with experimental results.

Determination of the pressure dependent melting temperatures of Al and Ni using molecular dynamics

2009 ◽  
Vol 106 (6) ◽  
pp. 063524 ◽  
Author(s):  
N. Scott Weingarten ◽  
William D. Mattson ◽  
Betsy M. Rice
Keyword(s):  
Molecular Dynamics ◽  
Melting Temperatures

scholarly journals Determination of the Free Energies of Mixing of Organic Solutions through a Combined Molecular Dynamics and Bayesian Statistics Approach

2020 ◽  
Vol 60 (3) ◽  
pp. 1424-1431 ◽  
Author(s):  
Shi Li ◽  
Balaji Sesha Sarath Pokuri ◽  
Sean M. Ryno ◽  
Asare Nkansah ◽  
Camron De’Vine ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Bayesian Statistics ◽  
Free Energies ◽  
Organic Solutions

scholarly journals Structure determination of UL49.5 transmembrane protein from bovine herpesvirus 1 by NMR spectroscopy and molecular dynamics

2019 ◽  
Vol 1861 (5) ◽  
pp. 926-938 ◽  
Author(s):  
Natalia Karska ◽  
Małgorzata Graul ◽  
Emilia Sikorska ◽  
Igor Zhukov ◽  
Magdalena J. Ślusarz ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Nmr Spectroscopy ◽  
Structure Determination ◽  
Transmembrane Protein ◽  
Bovine Herpesvirus ◽  
Bovine Herpesvirus 1 ◽  
Herpesvirus 1
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