scholarly journals Molecular Dynamics Simulations of Lead and Lithium in Liquid Phase

2012 ◽  
Vol 61 (1T) ◽  
pp. 77-82 ◽  
Author(s):  
A. Fraile ◽  
S. Cuesta-López ◽  
J. M. Perlado
Keyword(s):  
Molecular Dynamics ◽  
Liquid Phase ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations

Molecular Dynamics Simulations of Liquid Phase Interfaces: Understanding the Structure of the Glycerol/Water–Dodecane System

Langmuir ◽  
2013 ◽  
Vol 29 (38) ◽  
pp. 11898-11907 ◽  
Author(s):  
Frank R. Beierlein ◽  
Andreas M. Krause ◽  
Christof M. Jäger ◽  
Piotr Fita ◽  
Eric Vauthey ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Liquid Phase ◽  
Molecular Dynamics Simulations ◽  
Glycerol Water ◽  
Dynamics Simulations

scholarly journals Fast predictions of liquid-phase acid-catalyzed reaction rates using molecular dynamics simulations and convolutional neural networks

2020 ◽  
Vol 11 (46) ◽  
pp. 12464-12476 ◽  
Author(s):  
Alex K. Chew ◽  
Shengli Jiang ◽  
Weiqi Zhang ◽  
Victor M. Zavala ◽  
Reid C. Van Lehn
Keyword(s):  
Neural Networks ◽  
Molecular Dynamics ◽  
Liquid Phase ◽  
Molecular Dynamics Simulations ◽  
Convolutional Neural Networks ◽  
Reaction Rates ◽  
Acid Catalyzed ◽  
Dynamics Simulations

Solvent-mediated, acid-catalyzed reaction rates relevant to the upgrading of biomass into high-value chemicals are accurately predicted using a combination of molecular dynamics simulations and 3D convolutional neural networks.

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