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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...
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...
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...