A Molecular Dynamics Investigation of C60 –Rare Gas Mixtures

1994 ◽  
Vol 359 ◽  
Author(s):  
Maria C. Abramo ◽  
C. Caccamo
Keyword(s):  
Molecular Dynamics ◽  
Gas Mixtures ◽  
Rare Gas ◽  
Classical Molecular Dynamics

ABSTRACTMixtures of krypton atoms and C60, modelled in terms of rigid spherical molecules, are investigated at T ≃ 1800K through classical Molecular Dynamics. The two species do not tend to mix for low to moderate concentrations of krypton, and solid clusters of C60 tend to be stable. Possible implications of these results are shortly discussed.

Studies in Molecular Dynamics by Collision-Induced Infrared Absorption in H2–Rare Gas Mixtures. II. Diffusional Narrowing of Quadrupole-Induced Transitions

1973 ◽  
Vol 51 (18) ◽  
pp. 1971-1977 ◽  
Author(s):  
J. W. Mactaggart ◽  
J. De Remigis ◽  
H. L. Welsh
Keyword(s):  
Molecular Dynamics ◽  
Infrared Absorption ◽  
Diffusion Coefficients ◽  
Reasonable Agreement ◽  
Liquid Mixtures ◽  
Gas Mixtures ◽  
Rare Gas ◽  
Density Region ◽  
Vapor Line ◽  
High Density Region

The profiles of the quadrupole-induced transitions (S1(0), S1(1)) of the pressure-induced fundamental infrared absorption band of hydrogen are studied in H2–Ar, H2–Kr, and H2–Xe gas mixtures up to high densities a few degrees above the critical temperature of the rare gas and in the corresponding liquid mixtures along the liquid–vapor line. The half-width δq of the transitions remains practically constant for the gas mixtures up to densities of several hundred amagat and then decreases rapidly. Values of δq for the liquid mixtures, when corrected for the temperature difference, are the same as the gas values at the same density. The narrowing of the transitions in the high-density region is interpreted in terms of the diffusional narrowing theory of Zaidi and Van Kranendonk, and is used to calculate diffusion coefficients D12 of H2 molecules in dense rare gas fluids. The results are in reasonable agreement with values of D12 previously deduced from the intercollisional interference effect in the overlap-induced components (Q1(0), Q1(1)) of the same band.

A Conserved Asparagine in a Ubiquitin Conjugating Enzyme Positions the Substrate for Nucleophilic Attack

2018 ◽  
Author(s):  
Walker M. Jones ◽  
Aaron G. Davis ◽  
R. Hunter Wilson ◽  
Katherine L. Elliott ◽  
Isaiah Sumner
Keyword(s):  
Molecular Dynamics ◽  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Reaction Rates ◽  
Nucleophilic Attack ◽  
Classical Molecular Dynamics ◽  
Ubiquitin Conjugating Enzyme ◽  
Conjugating Enzyme

We present classical molecular dynamics (MD), Born-Oppenheimer molecular dynamics (BOMD), and hybrid quantum mechanics/molecular mechanics (QM/MM) data. MD was performed using the GPU accelerated pmemd module of the AMBER14MD package. BOMD was performed using CP2K version 2.6. The reaction rates in BOMD were accelerated using the Metadynamics method. QM/MM was performed using ONIOM in the Gaussian09 suite of programs. Relevant input files for BOMD and QM/MM are available.

scholarly journals Ab initio molecular dynamics of hydrogen on tungsten surfaces

2021 ◽  
Author(s):  
Alberto Rodríguez-Fernández ◽  
Laurent Bonnet ◽  
Pascal Larrégaray ◽  
Ricardo Díez Muiño
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Dissociation Process ◽  
Functional Theory ◽  
Classical Molecular Dynamics ◽  
Hydrogen Molecules

The dissociation process of hydrogen molecules on W(110) was studied using density functional theory and classical molecular dynamics.

scholarly journals Unveiling the Interplay Between Diffusing CO2 and Ethanol Molecules in Champagne Wines by Classical Molecular Dynamics and 13C NMR Spectroscopy

2014 ◽  
Vol 5 (24) ◽  
pp. 4232-4237 ◽  
Author(s):  
David A. Bonhommeau ◽  
Alexandre Perret ◽  
Jean-Marc Nuzillard ◽  
Clara Cilindre ◽  
Thibaud Cours ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Nmr Spectroscopy ◽  
13C Nmr ◽  
13C Nmr Spectroscopy ◽  
Classical Molecular Dynamics
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