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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...