搜索结果: 1-7 共查到“Group contribution”相关记录7条 . 查询时间(0.485 秒)
Computer-Aided Polymer Design: Integrating Group Contribution and Molecular Dynamics
Polymer Design Integrating Group Contribution Molecular Dynamics
2023/6/19
Polymers are widely used to manufacture many chemical products. Often, polymers are designed by trial-and-error, which is expensive and time-consuming. In this work, a new optimization-based computer-...
Computer-aided reaction solvent design considering inertness using group contribution-based reaction thermodynamic model
CAMD MINLP model Reaction solvent Group contribution Inertness
2023/6/19
Solvents have been widely used in process manufacturing industries. When involved in liquid-phase organic synthesis reactions, solvents can reduce the activation energy of reactions between the reacta...
A New Group-Contribution Method for Critical Properties
group-contribution method critical property purecompoundminipage
2009/4/28
In the paper, an estimating method for critical properties in group-contributionmethod is presented. For eliminating the influence of adjacent group anddistinguishing isomers, the new method includi...
A group contribution method for estimating the vapour pressures of α-pinene oxidation products
contribution method vapour pressures α-pinene oxidation products
2009/1/7
A prediction method based on group contribution principles is proposed for estimating the vapour pressure of α-pinene oxidation products. Temperature dependent contributions are provided for the foll...
Prediction of Solubility of Solid Biomolecules in Supercritical Solvents Using Group Contribution Methods and Equations of State
Group Contribution Methods Equations of State
2008/11/27
The purpose of this study is to present a method to estimate the solubility of solid solutes in supercritical fluids when only the molecule structure is known. The solubility of solid solutes in a sup...
SIMPOL.1: a simple group contribution method for predicting vapor pressures and enthalpies of vaporization of multifunctional organic compounds
vapor pressures enthalpies vaporization multifunctional organic compounds
2008/11/7
The SIMPOL.1 group contribution method is developed for predicting the liquid vapor pressure poL (atm) and enthalpy of vaporization Δ Hvap (kJ mol-1) of organic compounds as functions of temperature (...
Prediction of Solubility of Solid Biomolecules in Supercritical Solvents Using Group Contribution Methods and Equations of State
Solid Biomolecules Group Contribution Methods Equations of State
2016/5/31
The purpose of this study is to present a method to estimate the solubility of solid solutes in supercritical fluids when only the molecule structure is known. The solubility of solid solutes in a sup...