A theoretical simulation of bulk water

1983 ◽  
Vol 61 (5) ◽  
pp. 680-682 ◽  
Author(s):  
Serafin Fraga
Keyword(s):  
Monte Carlo ◽  
Potential Energy ◽  
Bulk Water ◽  
Theoretical Simulation ◽  
Monte Carlo Result ◽  
Monte Carlo Calculations ◽  
Average Potential ◽  
New Formulation ◽  
Average Potential Energy ◽  
Calculated Average

A new formulation developed at this laboratory has been used in the study of a water cluster with 65 molecules. The fact that the calculated average potential energy per molecule agrees with the Monte Carlo result at 300 K suggests that this method, which is fast and inexpensive, might be used to obtain estimates of such energies for other systems as well as in generating starting configurations for Monte Carlo calculations.

A theoretical simulation of bulk water: the effect of the dispersion-energy contribution

1985 ◽  
Vol 63 (9) ◽  
pp. 1264-1265 ◽  
Author(s):  
J. A. Sordo ◽  
M. Klobukowski ◽  
S. Fraga
Keyword(s):  
Potential Energy ◽  
Excellent Agreement ◽  
Molecular Interactions ◽  
Bulk Water ◽  
Energy Contribution ◽  
Dispersion Energy ◽  
Theoretical Simulation ◽  
Average Potential ◽  
Average Potential Energy

Inclusion of the dispersion-energy contribution, within the framework of a formulation developed at this laboratory for the study of molecular interactions, leads to an average potential energy of 39.3 kJ/mol for bulk water, in excellent agreement with the experimental value.

Exact quantum Monte Carlo calculations of the potential energy surface for the reaction H+H2→H2+H

1994 ◽  
Vol 100 (11) ◽  
pp. 8089-8095 ◽  
Author(s):  
Drake L. Diedrich ◽  
James B. Anderson
Keyword(s):  
Monte Carlo ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Quantum Monte Carlo ◽  
Energy Surface ◽  
Monte Carlo Calculations ◽  
Exact Quantum

Parameter representation of average potential energy of zero point vibrations

1976 ◽  
Vol 61 (2) ◽  
pp. 177-183 ◽  
Author(s):  
C.P. Girijavallabhan ◽  
S. Sasidharan Nair ◽  
K. Babu Joseph
Keyword(s):  
Potential Energy ◽  
Zero Point ◽  
Parameter Representation ◽  
Average Potential ◽  
Average Potential Energy

Average potential energy criterion

1977 ◽  
Vol 65 (1) ◽  
pp. 142-146 ◽  
Author(s):  
C.P. Girijavallabhan ◽  
K. Babu Joseph ◽  
S. Sasidharan Nair
Keyword(s):  
Potential Energy ◽  
Energy Criterion ◽  
Average Potential ◽  
Average Potential Energy

A Method of Balancing Reciprocating Machines

1935 ◽  
Vol 2 (3) ◽  
pp. A81-A86
Author(s):  
W. E. Johnson
Keyword(s):  
Optimum Condition ◽  
Potential Energy ◽  
Mathematical Analysis ◽  
Single Cylinder ◽  
Average Potential ◽  
Average Potential Energy ◽  
Selection Of ◽  
General Method

Abstract General types of balancing problems are classified into three groups: Those requiring perfect balance, those in which the machine inherently is balanced sufficiently well for practical purposes, and those requiring a distinct compromise, such as single-cylinder engines. It is a method of securing an optimum condition for the last class that is presented. The method consists, first, of the selection of a suitable criterion for the particular problem, such as minimizing the average potential energy of vibration in a spring mounting, which tends to secure the least possible transmission of vibration. Another criterion may reduce the vibration of the machine itself to a minimum. The selection of a suitable criterion is a matter for the judgment of the designer. When the selection is made, the attainment of the optimum sought is carried out by mathematical analysis. This general method is particularly useful for balancing spring-mounted machines. An illustrative problem is given for this case, showing the effects of working to several different criteria.

scholarly journals Erratum: “Quantum Monte Carlo calculations of the potential energy curve of the helium dimer” [J. Chem. Phys. 128, 114308 (2008)]

2010 ◽  
Vol 132 (16) ◽  
pp. 169901 ◽  
Author(s):  
R. Springall ◽  
M. C. Per ◽  
S. P. Russo ◽  
I. K. Snook
Keyword(s):  
Monte Carlo ◽  
Potential Energy ◽  
Quantum Monte Carlo ◽  
Potential Energy Curve ◽  
Chem Phys ◽  
Energy Curve ◽  
Monte Carlo Calculations

Constraint dependence of average potential energy of a passive particle in an active bath

2020 ◽  
Vol 29 (5) ◽  
pp. 058201
Author(s):  
Simin Ye ◽  
Peng Liu ◽  
Zixuan Wei ◽  
Fangfu Ye ◽  
Mingcheng Yang ◽  
...  
Keyword(s):  
Potential Energy ◽  
Average Potential ◽  
Average Potential Energy
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