First Principles Prediction of Thermodynamic Properties
نویسندگان
چکیده
Hélio F. Dos Santos and Wagner B. De Almeida NEQC: Núcleo de Estudos em Química Computacional, Departamento de Química, ICE Universidade Federal de Juiz de Fora (UFJF), Campus Universitário Martelos, Juiz de Fora LQC-MM: Laboratório de Química Computacional e Modelagem Molecular Departamento de Química, ICEx, Universidade Federal de Minas Gerais (UFMG) Campus Universitário, Pampulha, Belo Horizonte Brazil
منابع مشابه
Prediction of Thermodynamic Properties of Refrigerants in the Superheated Ragion
This paper demonstrates the capabilities of the PFGC-MES equation of state (EOS) for calculating the thermodynamic properties in the superheated region for pure refrigerants. In addition the ability of this EOS is also tested for predicting the VLE behavior of binary mixtures. For pure compounds several properties in the superheated region are predicted. The calculated results and the experimen...
متن کاملAccurate Prediction of Thermodynamic Properties of Alcoholes Ketones and Ethers by MCORGC Eos
This paper presents the ability of a new group contribution equation of state in the prediction of thermodynamic properties of alcohols, ketones and ethers. This equation of state, called MCORGC, is based on the Chain-Of-Rotators Group Contribution equation considering a NRTL type local composition mixing rule. The group parameters required to predict the thermodynamic properties of the oxygena...
متن کاملStructural and thermodynamic properties of Alumina
We have investigated the electronic structure and thermodynamic properties of supercell of the -Al2O3 by first-principles calculation in framework of density functional theory (DFT) and full potential linearized augmented plane wave (FP-LAPW) with generalized gradient approximation (GGA) and by quasi-harmonic Debye model. Our calculated value for direct band gap of α-Al2O3 is 7.2 eV which i...
متن کاملAn Evaluation of Four Electrolyte Models for the Prediction of Thermodynamic Properties of Aqueous Electrolyte Solutions
In this work, the performance of four electrolyte models for prediction the osmotic and activity coefficients of different aqueous salt solutions at 298 K, atmospheric pressure and in a wide range of concentrations are evaluated. In two of these models, (electrolyte Non-Random Two-Liquid e-NRTL and Mean Spherical Approximation-Non-Random Two-Liquid MSA-NRTL), association between ions of opposit...
متن کاملThermodynamics From First Principles: Prediction Of Phase Diagrams And Materials Properties Using Density Functional Theory
First principles calculations have become one of the main computational methods in condensed matter physics and physical chemistry due to their high degree of accuracy without the usage of any fitting parameters. Interest has been growing in the engineering disciplines to exploit these properties to predict new materials with desired material properties, greatly accelerating the prototyping of ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2012