First-Principles Ion−Water Interaction Potentials for Highly Charged Monatomic Cations. Computer Simulations of Al3+, Mg2+, and Be2+in Water

1999 ◽  
Vol 121 (13) ◽  
pp. 3175-3184 ◽  
Author(s):  
José M. Martínez ◽  
Rafael R. Pappalardo ◽  
Enrique Sánchez Marcos
Keyword(s):  
Computer Simulations ◽  
First Principles ◽  
Interaction Potentials ◽  
Water Interaction

scholarly journals On the halide hydration study: Development of first-principles halide ion-water interaction potential based on a polarizable model

2003 ◽  
Vol 119 (18) ◽  
pp. 9538-9548 ◽  
Author(s):  
Regla Ayala ◽  
José M. Martı́nez ◽  
Rafael R. Pappalardo ◽  
Enrique Sánchez Marcos
Keyword(s):  
Interaction Potential ◽  
First Principles ◽  
Water Interaction ◽  
Study Development

scholarly journals Equation of state of hot, dense magnesium derived with first-principles computer simulations

2020 ◽  
Vol 27 (9) ◽  
pp. 092706 ◽  
Author(s):  
Felipe González-Cataldo ◽  
François Soubiran ◽  
Burkhard Militzer
Keyword(s):  
Equation Of State ◽  
Computer Simulations ◽  
First Principles

A first principles study of the acetylene–water interaction

2000 ◽  
Vol 112 (14) ◽  
pp. 6178-6189 ◽  
Author(s):  
Demeter Tzeli ◽  
Aristides Mavridis ◽  
Sotiris S. Xantheas
Keyword(s):  
First Principles ◽  
Water Interaction ◽  
First Principles Study

Modelling Damping in Computer Simulations: Is All Damping Viscous?

2011 ◽  
Author(s):  
Hugh Goyder
Keyword(s):  
Computer Simulations ◽  
First Principles ◽  
Damping Force ◽  
Lagrange’S Equation ◽  
Starting Point ◽  
Air Resistance ◽  
Viscoelastic Effects ◽  
Dissipation Model ◽  
Dynamic Components ◽  
Damping Model

The standard damping model is the viscous dashpot for which the damping force is proportional to velocity. However, this simple model seems not to reflect real conditions where there may be viscoelastic effects, friction or air resistance. No general models for damping are available that can be developed from first principles and used in computer simulations. To help with this difficulty the fundamental theory that should underpin any general damping model is assembled here. The only available formulation for damping in mechanics is the Rayleigh dissipation model that can be used with Lagrange’s equation. This model is strictly viscous and linear. The possibility of using this model for all damping circumstances is examined. A starting point for the development of a theory is the need for causality. This need is used to formulate the concept of a pure dashpot (i.e. not mixed with other dynamic components) which is shown to be viscous. Furthermore in order to represent damping in general it is necessary to embed the viscous dashpot with other mechanical components which are not dissipative and are either linear or nonlinear. It appears that even for non-linear systems the only form of damper that is possible is the linear viscous dashpot.

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