Combining Molecular Dynamics and Chemical Process Simulation: The SPEADMD Model SPEADMD.org
نویسندگان
چکیده
Discontinuous molecular dynamics simulation and thermodynamic perturbation theory have been used to study thermodynamic and transport properties for a large number of organic compounds. The fundamental basis of the approach relies on a stepwise characterization of the disperse interactions and blister potentials for the hydrogen bonding. It has been demonstrated that these types of attractive interactions can be quantitatively treated by thermodynamic perturbation theory (TPT). The vapor pressure is predicted to roughly 10% average error with reduced temperatures generally extending to 0.45. For branched, aromatic, and naphthenic compounds, it is necessary to distinguish between primary, secondary, and tertiary bonding of the attached group as well as the branched site. One key to this accuracy is the distinction between isomers at the molecular level by the rigorous molecular dynamics simulation of the repulsive part of the potential. Molecular dynamics simulations also enable predictions of transport properties. The transport results account for the repulsive structure, branching, bond angles, etc. through rigorous molecular simulation. Unfortunately, there is no theory for transport properties comparable to TPT. Therefore, predictions for transport properties are semiempirical in the sense that attractive forces have been correlated with experimental data. The accuracy for transport properties is within 15% for n-alkanes. Disperse attractions appear to play a significant role in transport properties, perhaps more than in the case of thermodynamic properties.
منابع مشابه
Molecular Dynamics Simulation of the Melting Process in Au15Ag40 Nanoalloys
In this study the operations of melting of Au15Ag40 nanoalloy have been studied using the molecular dynamic simulations through the Gupta multiparticle potential and the nonergodicity of simulations is eliminated by the multiple histogram method. The melting characteristics are determined by the analysis of variations in the potential energy. The calculations indicate that the melting of Au15Ag...
متن کاملRemoval of Heavy Metal Particles by LTJ, ANA, SVR, BEC and MER zeolites particles: A Molecular Dynamics Simulation Study
In present study, molecular dynamics simulation of Cadmium (II), Lead (II) and Copper (II) removal from aqueous electrolyte solutions using the ion-exchange process with the zeolite particles was done. The results showed that, most of the particles had the highest affinity of ion exchanging with Lead (II) and the lowest affinity with Copper (II). The calculated mean ion-exchange ratios showed t...
متن کاملMolecular Dynamics Simulation of Water in Single WallCarbon Nanotube
The overall aim of this study is to calculate some water properties in the single wall carbon naotubes (SWCNT) and compare them to the bulk water properties to investigate the deviation of water properties inside the SWCNT from those in the bulk. Here some physical and transport properties of water molecules in the single wall carbon nanotube were reported by performing molecular dynamics (MD) ...
متن کاملPlanar Molecular Dynamics Simulation of Au Clusters in Pushing Process
Based on the fact the manipulation of fine nanoclusters calls for more precise modeling, the aim of this paper is to conduct an atomistic investigation for interaction analysis of particle-substrate system for pushing and positioning purposes. In the present research, 2D molecular dynamics simulations have been used to investigate such behaviors. Performing the planar simulations can provide a ...
متن کاملSimulation of nanodroplet impact on a solid surface
A novel computational fluid dynamics and molecular kinetic theory (CFD-MK) method was developed to simulate the impingement of a nanodroplet onto a solid surface. A numerical solution of the Navier–Stokes equation using a volume-of-fluid (VOF) technique was used to model nanodroplet deformation. Dynamic contact angle during droplet impact was obtained by molecular kinetic theory. This dynamic c...
متن کامل