scholarly journals Monte Carlo Simulation of Muscarine in Water Solution

1990 ◽  
Vol 45 (8) ◽  
pp. 1009-1015 ◽  
Author(s):  
Chiara Margheritis
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Water Solution ◽  
Hydration Shell ◽  
Water Molecules ◽  
The One ◽  
First Hydration Shell

AbstractMonte Carlo simulations of muscarine water solution were carried out using ab-initio SCFLCAO- MO interaction potentials. The overall results indicate that in water solution the preferred conformation, on the basis of enthalpic considerations, should be the one having the dihedral angle H02-02-C4-H4, τ, equal to 180°. The molecule shows a first hydration shell with about 35 water molecules: of these only about 25 are constantly present, 18 are at a distance equal to lower than 2.5 A and only 5 have an interaction energy larger than -21 kJ/mole. The results do not support the hypothesis that the role of Ol in muscarinic activity is that of increasing hydrophylic bonds

A Monte Carlo Study on a Magnesium Cyclen Complex

1988 ◽  
Vol 43 (8-9) ◽  
pp. 797-800
Author(s):  
Vithaya W. Ruangpornvisuti ◽  
Bernd M. Rode
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Potential Function ◽  
Hydration Shell ◽  
Monte Carlo Study ◽  
Intermolecular Potential ◽  
Water Molecules ◽  
First Hydration Shell

AbstractA Monte Carlo simulation has been performed to study the hydration of the magnesium complex of 1,4,7,10-tetraazacyclododecane (cyclen). An intermolecular potential function for magnesium cyclen complex and water, derived from ab initio calculations was used. The first hydration shell results to consist of 18 water molecules.

scholarly journals Hydration of the Ammonium Ion: Monte Carlo Simulation

1991 ◽  
Vol 46 (1-2) ◽  
pp. 107-110 ◽  
Author(s):  
R. Noto ◽  
V. Martorana ◽  
M. Migliore ◽  
S. L. Fornili
Keyword(s):  
Aqueous Solution ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Liquid Water ◽  
Infinite Dilution ◽  
Hydration Shell ◽  
Ammonium Ion ◽  
Water Molecules ◽  
Rotational Mobility ◽  
First Hydration Shell

AbstractA Monte Carlo simulation of ammonium aqueous solution at infinite dilution shows that this ion is on the average rather loosely bonded to three of the fourteen water molecules present in its first hydration shell. This result agrees with conclusions suggested by recent experiments on the rotational mobility of ammonium in liquid water.

scholarly journals A fractional generalization of the dirichlet distribution and related distributions

2021 ◽  
Vol 24 (1) ◽  
pp. 112-136
Author(s):  
Elvira Di Nardo ◽  
Federico Polito ◽  
Enrico Scalas
Keyword(s):  
Monte Carlo ◽  
Probability Density Function ◽  
Monte Carlo Simulations ◽  
Probability Density ◽  
Dirichlet Distribution ◽  
One Dimensional ◽  
Reasonable Approximation ◽  
Generalized Dirichlet Distribution ◽  
The One ◽  
Generalized Dirichlet

Abstract This paper is devoted to a fractional generalization of the Dirichlet distribution. The form of the multivariate distribution is derived assuming that the n partitions of the interval [0, Wn ] are independent and identically distributed random variables following the generalized Mittag-Leffler distribution. The expected value and variance of the one-dimensional marginal are derived as well as the form of its probability density function. A related generalized Dirichlet distribution is studied that provides a reasonable approximation for some values of the parameters. The relation between this distribution and other generalizations of the Dirichlet distribution is discussed. Monte Carlo simulations of the one-dimensional marginals for both distributions are presented.

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.

Structures and Photoelectron Spectroscopies of Si2C2-Studied with ab Initio Multicanonical Monte Carlo Simulation

1999 ◽  
Vol 103 (32) ◽  
pp. 6442-6447
Author(s):  
Pradipta Bandyopadhyay ◽  
Seiichiro Ten-no ◽  
Suehiro Iwata
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Ab Initio

Magnetic Phase Diagram of Transition Metal Doped ZnO from Density Functional Theory Calculations and Monte Carlo Simulations

2010 ◽  
Vol 1260 ◽  
Author(s):  
Sanjeev K. Nayak ◽  
Heike C. Herper ◽  
Peter Entel
Keyword(s):  
Monte Carlo ◽  
Curie Temperature ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Density Functional ◽  
Magnetic Phase Diagram ◽  
Density Functional Theory Calculations ◽  
Antiferromagnetic Coupling ◽  
Doped Zno ◽  
Co Concentrations

AbstractTransition metals doped ZnO are possible candidates for multiferroics. Here, we have investigated the evolution of ferromagnetism due to Co dopants. The magnetic properties have been studied for Co concentrations from 0 to 100% by using ab-initio methods, i.e., KKR Green's function techniques. In order to estimate the Curie temperature we have performed Monte Carlo simulations with ab-initio calculated exchange parameters.From our calculations the onset of ferromagnetism occurs between 5 to 20% of Co depending on the numerical details of KKR method used. For Co concentrations larger than 50% the system is dominated by antiferromagnetic coupling and no Curie temperature can be obtained.

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