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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-...
Design and control of a novel side-stream extractive distillation column for separating methanol-toluene binary azeotrope with intermediate boiling entrainer
Side-stream extractive distillation column intermediate boiling entrainer Dynamic control Binary azeotrope Methanol-toluene
2023/6/19
It is innovative and important to perform complex binary azeotrope separation via single distillation column. In the article, design and control of a novel and simple side-stream extractive distillati...
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...
Machine learning-based atom contribution method for the prediction of surface charge density profiles and solvent design
atom contribution computer-aided molecular design decomposition-based algorithm machine learning
2023/6/19
Solvents are widely used in chemical processes. The use of efficient model-based solvent selection techniques is an option worth considering for rapid identification of candidates with better economic...
Design and comparison of conventional and side-stream extractive distillation sequences for separating the methanol-toluene binary azeotrope with intermediate boiling entrainer
Side-stream extractive distillation Separation sequences Intermediate boiling entrainer Eco-efficiency analysis Methanol-toluene
2023/6/19
The side-stream extractive distillation (SSED) system is attracting widespread attention due to its high eco-efficiency. In the article, three double-column SSED (DC-SSED) sequences and two single-col...
Integrated solvent-process design methodology based on COSMO-SAC and quantum mechanics for TMQ (2,2,4-trimethyl-1,2-H-dihydroquinoline) production
Solvent design Process design COSMO-SAC Quantum mechanics 2,2,4-trimethyl-1,2-H-dihydroquinoline
2023/6/19
TMQ (2,2,4-trimethyl-1,2-H-dihydroquinoline) is an important antioxidant because of relatively low price and ease of application in rubber production technologies. However, due to the limited experime...
【Soft Matter Lecture 131】By-design Functional Polymeric Materials Enabled by Dynamic Covalent Chemistry
Functional Polymeric Materials Dynamic Covalent Chemistry
2023/6/19
【Soft Matter Lecture 131】By-design Functional Polymeric Materials Enabled by Dynamic Covalent Chemistry
Direct observation of water clusters for surface design
Water cluster Vapor condensation Attenuated total reflection IR Surface structure
2023/3/1
Engineered surfaces for water collection have been intensively investigated. However, microscopic mechanism of condensation on structural surfaces is rarely explored and it's always a challenge to obs...
Discovery could lead to new catalyst design to reduce nitrogen oxides in diesel exhaust（图）
new catalyst design reduce nitrogen oxides diesel exhaust
2017/9/5
Researchers have discovered a new reaction mechanism that could be used to improve catalyst designs for pollution-control systems to further reduce emissions of smog-causing nitrogen oxides in diesel ...
Stanford scientist’s new approach may accelerate design of high-power batteries
Stanford scientist accelerate design high-power batteries
2017/4/27
Research led by a Stanford scientist promises to increase the performance of high-power electrical storage devices, such as car batteries.In work published this week inApplied Physics Letters, the res...
Chemical design made easier
Chemical design
2015/12/7
Rice University scientists using an efficient metal-free process have synthesized dozens of small-molecule catalysts, tools that promise to speed the making of novel chemicals, including drugs.The lab...
Use of Intraparticle Mass Transfer Parameters as a Design Tool for Catalyst Pellets（图）
effective diffusion coefficient tortuosity copper catalyst pellet design
2013/10/7
A chromatographic method and a dynamic Wicke-Kallenbach method (DMWK) were used to determine the diffusion characteristics of two industrial copper containing catalysts. The first catalyst was used in...
Rational design of novel A-A-D-A-A type electron donors for small molecule organic solar cells
novel A-A-D-A-A type electron donors small molecule organic solar cells
2016/12/2
We theoretically designed four new A-A-D-A-A type electron donors by side-by-side combination of strong electron-withdrawing groups. The electronic structures and optical absorption spectra of donors ...
Alkylation of Benzene with 1-Decene Using Silica Supported Preyssler Heteropoly Acid: Statistical Design with Response Surface Methodology（图）
linear alkylbenzene heteropoly acid preyssler silica supported catalyst response surface method
2013/10/8
The response surface method (RSM) was applied to study the liquid phase alkylation of benzene with 1-decene catalyzed by means of silica supported preyssler heteropoly acid. A three step experimental ...
Design and Performance Studies on a Conical Agglomerator Suitable for a Spray Drier
Agglomeration dissolution rate size enlargement
2009/10/13
An agglomeration system was designed to function at the conical bottom section of a spray drier where the binder was sprayed on the whirling dry particles before exiting. The protease enzyme particles...