Determination of gas/surface interaction potentials: Extraction of the Lennard-Jones, Devonshire strength parameter

1974 ◽  
Vol 29 (2) ◽  
pp. 195-198
Author(s):  
Jimmie D. Doll
Keyword(s):  
Surface Interaction ◽  
Strength Parameter ◽  
Interaction Potentials ◽  
Lennard Jones

Ion-surface interaction potentials from alkali-ion–metal scattering below 500 eV

1989 ◽  
Vol 39 (18) ◽  
pp. 13129-13138 ◽  
Author(s):  
D. M. Goodstein ◽  
R. L. McEachern ◽  
B. H. Cooper
Keyword(s):  
Surface Interaction ◽  
Interaction Potentials ◽  
Alkali Ion

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.

Determination of HeO+ and HeO− interaction potentials from gaseous ion-mobility data

2009 ◽  
Vol 365 (1-2) ◽  
pp. 94-99 ◽  
Author(s):  
A.H. Jalili ◽  
N. Seyed Matin ◽  
L.A. Viehland ◽  
M. Shahsavan
Keyword(s):  
Ion Mobility ◽  
Interaction Potentials ◽  
Mobility Data
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