Molecular simulation of the vapour–liquid phase coexistence of neon and argon using ab initio potentials

2001 ◽  
Vol 3 (7) ◽  
pp. 1297-1302 ◽  
Author(s):  
Patrick S. Vogt ◽  
Rail Liapine ◽  
Barbara Kirchner ◽  
Anthony J. Dyson ◽  
Hanspeter Huber ◽  
...  
Keyword(s):  
Liquid Phase ◽  
Ab Initio ◽  
Molecular Simulation ◽  
Phase Coexistence ◽  
Ab Initio Potentials

Molecular Simulation of the Hydration of Ethene to Ethanol Using Ab Initio Potentials and Free Energy Curves

2007 ◽  
Vol 111 (51) ◽  
pp. 13515-13520 ◽  
Author(s):  
S. Tolosa Arroyo ◽  
J. C. Corchado Martin-Romo ◽  
A. Hidalgo Garcia ◽  
J. A. Sansón Martín
Keyword(s):  
Free Energy ◽  
Ab Initio ◽  
Molecular Simulation ◽  
Ab Initio Potentials

Coupled‐channel scattering calculations of ICN(ÖX̃) photodissociation using ab initio potentials

1994 ◽  
Vol 101 (11) ◽  
pp. 9469-9479 ◽  
Author(s):  
Joel M. Bowman ◽  
Rudolph C. Mayrhofer ◽  
Yoshiaki Amatatsu
Keyword(s):  
Ab Initio ◽  
Ab Initio Potentials ◽  
Coupled Channel

Transport coefficients of isotopic mixtures of noble gases based on ab initio potentials

2021 ◽  
Author(s):  
Felix Sharipov ◽  
Victor Juan Benites
Keyword(s):  
Thermal Conductivity ◽  
Ab Initio ◽  
Thermal Diffusion ◽  
Noble Gases ◽  
Transport Coefficients ◽  
Isotopic Compositions ◽  
Ab Initio Potentials

The transport coefficients such as viscosity, thermal conductivity, diffusion and thermal diffusion of neon, argon, krypton, and xenon taking into consideration their real isotopic compositions are computed for a wide...

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