.png){kind=icon}
返回
COSMO-CAMD: A framework for optimization-based computer-aided molecular design using COSMO-RS
.png){kind=icon}
PRE
AI
DOI：10.1016/j.ces.2016.05.038.png)
.png){kind=icon}
原文求助.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
Molecular design approaches typically rely on simplified thermodynamic property prediction models to be computationally tractable. In addition, the simplified prediction methods have to be trained on initial experiments which usually defines and limits the molecular design space. In contrast, quantum mechanics can accurately predict properties independent of experimental data, but a direct integration into molecular design approaches is computationally challenging. In this work, we therefore aim at integrating quantum mechanical information into computer-aided molecular design (CAMD) while still allowing for efficient computations. For this purpose, COSMO-CAMD is presented as framework for molecular design based on COSMO-RS. Optimization-based molecule design is achieved with the genetic algorithm LEA3D, which creates 3D molecular structure information as input for COSMO-RS. A hierarchical approach is developed employing two accuracy levels for quantum mechanics. Thereby, COSMO-CAMD allows for the computationally efficient design of novel molecules even for problems involving molecules with complex molecular interaction such as fructose. In two case studies the COSMO-CAMD framework is shown to successfully design novel promising solvents in liquid liquid extraction of phenol and hydroxymethylfurfural from water. (C) 2016 Elsevier Ltd. All rights reserved.
Keyword:
Computer-aided molecular design
Solvent design
Extraction
Hydroxymethylfurfural
Phenol
COSMO-RS
AI总结
对已上传原文的论文进行重点信息的提取，主要内容包括：简要概述、研究摘要、背景介绍、关键亮点、图文解析、展望与总结。
期刊
IF:
4.3
论文数:
2.3W
被引数:
5.5W
机构
引用论文
An optimization modeling of coordinated traffic signal control based on the variational theory and its stochastic extension基于变分理论及其随机扩展的交通信号协调控制优化建模
OAAI
.png){kind=icon}
OAAI分享收藏
查看更多内容