Alan Hinchliffe Chemical Modeling – From Atoms to Liquids
نویسندگان
چکیده
This book was written by Alan Hinchliffe, Reader in Chemistry at the University of Manchester Institute of Science and Technology (Manchester, England, UK). The author’s intention is to explain the procedures by which the properties of atoms, small and large molecules, solids, polymeric materials and liquids can be modeled. The present book is related to the author’s earlier book Modeling Molecular Structures (John Wiley & Sons, Chichester, 1996).
منابع مشابه
The effect of halogen atoms at propanoate anion on thermo physical, vibrational spectroscopy, chemical reactivity, biological properties of morpholinium propionate Ionic Liquid
The morpholinium cation based ionic liquids are designed to evaluate the thermophysical, chemical reactivity, and biological activity. To estimate and design the bioactive ILs, propionate and trihalopropanoate were considered under theoretical study by Density Functional Theory (DFT). To make effect of halogens atom on anion, propionate, trifluro propionate, trichloro propionate, and tribromo p...
متن کاملThe effect of halogen atoms at propanoate anion on thermo physical, vibrational spectroscopy, chemical reactivity, biological properties of morpholinium propionate Ionic Liquid
The morpholinium cation based ionic liquids are designed to evaluate the thermophysical, chemical reactivity, and biological activity. To estimate and design the bioactive ILs, propionate and trihalopropanoate were considered under theoretical study by Density Functional Theory (DFT). To make effect of halogens atom on anion, propionate, trifluro propionate, trichloro propionate, and tribromo p...
متن کاملModeling the Solubility of Acid Gases in Ionic Liquids
In this work, the PC-SAFT equation of state (EoS) has been used to model the solubility of acid gases (CO2 and H2S) in two imidazolium-based ionic liquids (ILs) ([C8-mim][PF6] and [C8-mim][Tf2N]). Parameters of pure ILs were estimated using experimental densities. Two strategies were considered to model densities of pure ILs. In strategy 1, ILs were modeled as nonassociating compounds and in st...
متن کاملInvestigation of Thermodynamic Consistency Test of Carbon Dioxide (CO2) in Room-Temperature Ionic liquids using Generic van der Waals Equation of State
Thermodynamic consistency test of isothermal vapor-liquid equilibrium (VLE) data of various binary systems containing Carbon dioxide (CO2)/Room temperature ionic liquids (RTILs) have been investigated in wide ranges of pressures in each isotherm precisely. In this paper Generic van der Waals (GvdW) equation of state (EoS) coupled with modified van der Waals Berthelot mixing rule has ...
متن کاملCorrelation of the Melting Points of Potential Ionic Liquids (Imidazolium Bromides and Benzimidazolium Bromides) Using the CODESSA Program [J. Chem. Inf. Comput. Sci. 42, 225-231 (2002)]
The melting points of several imidazolium-based ionic liquids or ionic liquid analogues were correlated using the CODESSA program in order to develop predictive tools for determination of suitable ionic liquid salts. The data set consisted of melting point data (degrees C) for 104 substituted imidazolium bromides divided on the basis of the N-substituents into three subsets: A-57 compounds, B-2...
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