Solubility of nonpolar solutes in water: Computer simulations using the CF1 central force model

1998 ◽  
Vol 109 (18) ◽  
pp. 7991-8002 ◽  
Author(s):  
Jonathan W. Arthur ◽  
A. D. J. Haymet
Keyword(s):  
Computer Simulations ◽  
Central Force ◽  
Force Model

scholarly journals The Dependence of the Internal Vibrational Frequencies of Liquid Water on Central Force Potentials

1983 ◽  
Vol 38 (2) ◽  
pp. 206-213 ◽  
Author(s):  
G. Jancsó ◽  
P. Bopp
Keyword(s):  
Molecular Dynamics ◽  
Liquid Phase ◽  
Liquid Water ◽  
Md Simulations ◽  
Vibrational Frequencies ◽  
Central Force ◽  
Intramolecular Interactions ◽  
Force Model ◽  
Harmonic Force ◽  
Anharmonic Force

Abstract The differences in the liquid phase internal vibrational frequencies of water, obtained from molecular dynamics (MD) simulations, between the two versions of the central force model of Rahman and Stillinger (CF1 and CF2) are investigated by employing the theory of Buckingham on solvent effects. It is found that the differences can be essentially accounted for by the different O-H stretching cubic anharmonic force constants of CF1 and CF2. A significantly improved agreement between the results of MD simulations and spectroscopically observed liuqid phase frequencies could be achieved by using a harmonic force field, supplemented by a cubic stretching force constant, for the intramolecular interactions of water, and the CF2 potential for the intermolecular interactions.

Study of a central force model for liquid water by molecular dynamics

1975 ◽  
Vol 63 (12) ◽  
pp. 5223-5230 ◽  
Author(s):  
A. Rahman ◽  
F. H. Stillinger ◽  
H. L. Lemberg
Keyword(s):  
Molecular Dynamics ◽  
Liquid Water ◽  
Central Force ◽  
Force Model

Properties of the paraelectric-solid and molten phases of sodium nitrite

1982 ◽  
Vol 382 (1783) ◽  
pp. 471-482 ◽  
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Molten Salt ◽  
Computer Simulations ◽  
Sodium Nitrite ◽  
Electrostatic Interactions ◽  
Paraelectric Phase ◽  
Force Model ◽  
Axis Parallel ◽  
High Degree

Molecular dynamics computer simulations have been made on the paraelectric phase of solid sodium nitrite and on the melt. The interionic-force model used in the calculations is based on a rigid-ion representation of the electrostatic interactions, supplemented by a set of atom-atom potentials. Reorientation of the anions in the solid is shown to occur predominantly about an axis parallel to the crystallographic c -direction. The structure of the molten salt is found to be characterized by a high degree of local octahedral coordination. Agreement with the available experimental data is satisfactory.

scholarly journals Influence of different merging angles of pedestrian flows on evacuation time

Fire Research ◽  
2019 ◽  
Vol 3 (1) ◽  
Author(s):  
Manuela Marques Lalane Nappi ◽  
Ivana Righetto Moser ◽  
João Carlos Souza
Keyword(s):  
Built Environment ◽  
Computer Simulations ◽  
Force Model ◽  
Social Force ◽  
Social Force Model ◽  
Evacuation Time ◽  
Emergency Evacuations ◽  
Crowd Dynamics ◽  
The Social ◽  
The Impact

The growing number of fires and other types of catastrophes occurring at large events highlights the need to rethink safety concepts and also to include new ways to optimize buildings and venues where events are held. Although there have been some attempts to model and simulate the movement of pedestrian crowds, little knowledge has been gathered to better understand the impact of the built environment and its geometric characteristics on the crowd dynamics. This paper presents computer simulations about pedestrians’ crowd dynamics that were conducted based on the Social Force Model. The influence of different configurations of pedestrian flows merging during emergency evacuations was investigated. In this study, 12 designs with different merging angles were examined, simulating the evacuation of 400 people in each scenario. The Planung Transport Verkehr (PTV, German for Planning Transport Traffic) Viswalk module of the PTV Vissim software (PTV Group, Karlsruhe, Germany) program was adopted, which allows the employment of the Social Force approach. The results demonstrate that both symmetric and asymmetric scenarios are sensitive to the angles of convergence between pedestrian flows.

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