scholarly journals Predicting hydrophobic solvation by molecular simulation: 2. New united-atom model for alkanes, alkenes, and alkynes

2016 ◽  
Vol 38 (6) ◽  
pp. 359-369 ◽  
Author(s):  
Miguel Jorge
Keyword(s):  
Molecular Simulation ◽  
Atom Model ◽  
Hydrophobic Solvation

scholarly journals Predicting hydrophobic solvation by molecular simulation: 1. Testing united-atom alkane models

2016 ◽  
Vol 38 (6) ◽  
pp. 346-358 ◽  
Author(s):  
Miguel Jorge ◽  
Nuno M. Garrido ◽  
Carlos J. V. Simões ◽  
Cândida G. Silva ◽  
Rui M. M. Brito
Keyword(s):  
Molecular Simulation ◽  
Hydrophobic Solvation

scholarly journals Optimisation of the dynamical behaviour of the anisotropic united atom model of branched alkanes: application to the molecular simulation of fuel gasoline

2008 ◽  
Vol 34 (2) ◽  
pp. 211-230 ◽  
Author(s):  
Carlos Nieto-Draghi ◽  
Anthony Bocahut ◽  
Benoît Creton ◽  
Pascal Have ◽  
Aziz Ghoufi ◽  
...  
Keyword(s):  
Molecular Simulation ◽  
Dynamical Behaviour ◽  
Atom Model ◽  
Branched Alkanes

Dielectronic Recombination in the Average-Atom Model

1988 ◽  
Vol 102 ◽  
pp. 215
Author(s):  
R.M. More ◽  
G.B. Zimmerman ◽  
Z. Zinamon
Keyword(s):  
Detailed Balance ◽  
Systematic Errors ◽  
Dielectronic Recombination ◽  
Rate Equations ◽  
Strong Correlations ◽  
Dense Plasmas ◽  
Atom Model ◽  
New Feature ◽  
Average Atom Model ◽  
Attachment Process

Autoionization and dielectronic attachment are usually omitted from rate equations for the non–LTE average–atom model, causing systematic errors in predicted ionization states and electronic populations for atoms in hot dense plasmas produced by laser irradiation of solid targets. We formulate a method by which dielectronic recombination can be included in average–atom calculations without conflict with the principle of detailed balance. The essential new feature in this extended average atom model is a treatment of strong correlations of electron populations induced by the dielectronic attachment process.

DIELECTRONIC RECOMBINATION IN THE AVERAGE-ATOM MODEL

1988 ◽  
Vol 49 (C1) ◽  
pp. C1-215-C1-215
Author(s):  
R. M. MORE ◽  
G. B. ZIMMERMAN ◽  
Z. ZINAMON
Keyword(s):  
Dielectronic Recombination ◽  
Atom Model ◽  
Average Atom Model

Does the embedded atom model have predictive power?

2020 ◽  
Vol 190 (12) ◽  
pp. 1233-1260
Author(s):  
David K. Belashchenko
Keyword(s):  
Predictive Power ◽  
Atom Model ◽  
Embedded Atom
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