Theoretical study of the aqueous solvation of HgCl2: Monte Carlo simulations using second-order Moller-Plesset-derived flexible polarizable interaction potentials

2012 ◽  
Vol 136 (1) ◽  
pp. 014502 ◽  
Author(s):  
J. Hernández-Cobos ◽  
A. Ramírez-Solís ◽  
L. Maron ◽  
I. Ortega-Blake
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Theoretical Study ◽  
Second Order ◽  
Interaction Potentials ◽  
Aqueous Solvation ◽  
Moller Plesset

Constructing accurate interaction potentials to describe the microsolvation of protonated methane by helium atoms

2017 ◽  
Vol 19 (12) ◽  
pp. 8307-8321 ◽  
Author(s):  
Dennis Kuchenbecker ◽  
Felix Uhl ◽  
Harald Forbert ◽  
Georg Jansen ◽  
Dominik Marx
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Path Integral ◽  
Interaction Potential ◽  
Stationary Point ◽  
Path Integral Monte Carlo ◽  
Interaction Potentials ◽  
Helium Atoms

An ab initio-derived interaction potential is derived and used in path integral Monte Carlo simulations to investigate stationary-point structures of CH5+ microsolvated by up to four helium atoms.

scholarly journals Theoretical Study of Rb2in HeN: Potential Energy Surface and Monte Carlo Simulations

2011 ◽  
Vol 115 (25) ◽  
pp. 6918-6926 ◽  
Author(s):  
Grégroire Guillon ◽  
Alexandre Zanchet ◽  
Markku Leino ◽  
Alexandra Viel ◽  
Robert E. Zillich
Keyword(s):  
Monte Carlo ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Monte Carlo Simulations ◽  
Energy Surface ◽  
Theoretical Study

A Theoretical Study of the Hydration of Li+ by Monte Carlo Simulations with Refined Ab Initio Based Model Potentials

2006 ◽  
Vol 115 (2-3) ◽  
pp. 177-189 ◽  
Author(s):  
María Luisa San-Román ◽  
Mauricio Carrillo-Tripp ◽  
Humberto Saint-Martin ◽  
Jorge Hernández-Cobos ◽  
Iván Ortega-Blake
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Theoretical Study ◽  
Model Potentials

Aqueous solvation of As(OH)3: A Monte Carlo study with flexible polarizable classical interaction potentials

2010 ◽  
Vol 133 (11) ◽  
pp. 114501 ◽  
Author(s):  
J. Hernández-Cobos ◽  
M. Cristina Vargas ◽  
A. Ramírez-Solís ◽  
I. Ortega-Blake
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Study ◽  
Interaction Potentials ◽  
Aqueous Solvation

Theoretical Study of Twin Boundary Motion in Heusler Ni-Mn-Ga Alloys Using Monte Carlo Method

2012 ◽  
Vol 190 ◽  
pp. 327-330
Author(s):  
K.I. Kostromitin ◽  
Vasiliy D. Buchelnikov ◽  
V.V. Sokolovskiy ◽  
P. Entel
Keyword(s):  
Magnetic Field ◽  
Monte Carlo ◽  
Monte Carlo Method ◽  
Monte Carlo Simulations ◽  
Twin Boundary ◽  
Constant Temperature ◽  
Theoretical Study ◽  
Heusler Alloys ◽  
Boundary Motion ◽  
Different Temperatures

The twin boundary motion in Ni-Mn-Ga Heusler alloys has been investigated using Monte Carlo simulations. The Hamiltonian of system includes magnetic and elastic parts and two magnetoelastic terms. It is shown that the twin boundary shifts in a magnetic field at the constant temperature. The spin and strain volume fractions have been obtained at different temperatures.

Nonlinear Crest, Trough, and Wave Height Distributions in Sea States With Double-Peaked Spectra

2009 ◽  
Vol 131 (4) ◽  
Author(s):  
Felice Arena ◽  
C. Guedes Soares
Keyword(s):  
Monte Carlo ◽  
Atlantic Ocean ◽  
Monte Carlo Simulations ◽  
Wave Height ◽  
Deep Water ◽  
Second Order ◽  
Statistical Distribution ◽  
Random Waves ◽  
Sea Waves ◽  
Two Parameters

The peak to trough distributions of nonlinear high sea waves in bimodal sea states in deep water are investigated. The statistical distribution of wave height is first analyzed by considering the Boccotti’s expression, where the parameters of the distribution are calculated for some bimodal spectra of sea states recorded in the Atlantic Ocean. The nonlinear crest and trough distributions are then obtained, particularizing for two peaked spectra the second-order Fedele and Arena expression, which depends on two parameters. The results have been finally validated by means of Monte Carlo simulations of second-order random waves with bimodal spectra.

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