Association interactions simulation models

We report here some results for a simple model of a one-component fluid interacting via a slightly modified Lennard-Jones potential, with angular-dependent associative forces. The model is considered in contact with the adsorbing surface. The principal aim of the simulation is to investigate the... 

In this work, we review briefly the phenomenology associated to LLPTs based on results obtained from computer simulations of different systems, such as silica, water, and atomic model systems. When possible, results from computer simulations are compared to available experiments. This work is organized as follows. In the next section, we present the phase diagram of polymorphic liquids supported by many computer simulations and experiments. We review the thermodynamics of first-order phase transitions and show how it is observed in computer Simula tions of polymorphic liquids. The relationship between liquid polymorphism and anomalous properties in liquids is also discussed. The next section also includes a description of glass polymorphism, its relation to liquid polymorphism, and a close comparison between experiments and simulations. In Section III, we describe computer simulation models of systems that present liquid polymorphism, with emphasis on the molecular interactions and common properties of these models that are thought to originate LLPTs. A summary and discussion are presented in Section IV. 

LGPTs cannot be related to a particular kind of intermolecular interaction all liquids become gases upon heating at appropriate pressures. Similarly, there is not a unique kind of molecular interactions that can be associated to LLPTs. LLPTs in computer simulations, where atomic interactions are well defined, have been reported in (i) molecular systems, such as water [24], (ii) atomic systems with anisotropic interactions, such as silicon [40] and germanium [15], (iii) multicomponent systems, such as silica, and (iv) atomistic model systems with Isotropic interactions [44,75]. In all these cases, the LLPT is extremely sensitive to the model parameters used. Next, we discuss these computer simulation models. 

ABSTRACT This document represents an overview of the Function Interaction Structure (FIS) modeling, where the goal is to represent a system and the risk analysis that is made, and to obtain a simulation model from the risk analysis. This model is able to show the results of risk analysis. This model is supplemented by information on its behavior, in order to generate the dynamic model in degraded mode. Our proposed meta model is also used to analyze the risk associated with a system such as evacuation system, transport of dangerous goods,... 

The initial objective of this work is to demonstrate the feasibility of simulating the temperature instability associated with thermal ignition. To keep the simulation model as simple as possible, we choose to work with a two-dimensional hard sphere system in plane geometry. The use of hard core interaction con-... 

In the case of computer simulations of fluids with directional associative forces a less intuitive but computationally more convenient potential model has been used [14,16,106]. According to that model the attraction sites a and j3 on two different particles form a bond if the centers of reacting particles are within a given cut-off radius a and if the orientations of two spheres are constrained as follows i < 6 i and [tt - 2 < The interaction potential is... 

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