真实溶剂似导体屏蔽模型(COSMO-RS) 原创 北京泰科 泰科科技 2023-02-05 08:00 发表于北京 收录于合集 #COSMOlogic热力学预测软件 78个 关注泰科科技 做模拟不迷路 摘要: 真实溶剂似导体屏蔽模型(COSMO-RS,Conduct or-like screening...
The COSMO-RS technique is a novel method for predicting the thermodynamic properties of pure and mixed fluids which are important in many areas, ranging from chemical engineering to drug design. COSMO-RS, From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design is about this novel ...
COSMO-RS已被证明可以有效地预测基于des的OBS的相图和这些体系中天然化合物的分配系数。本研究采用COSMO-RS来描述由庚烷+乙酸乙酯或1-丁醇+乙二醇、乙酰丙酸或相应的氯化胆碱或百里香基DES组成的体系。预测的双节点曲线与云点滴定法测量的实...
COSMO-RS has been initially published more than 20 years ago, and meanwhile it has become a popular method in academia and industry. The talk will cover the basic concepts of the method, its potential and limitations, and outline several extensions and new application areas which have opened ...
COSMO-RS是一种预测流体和液体混合物热力学平衡的方法,它使用基于量子化学计算结果的静态热力学方法。潜在的量子化学模型,所谓的“类似导体的屏蔽模式”(COSMO,是COSMO计算中电介质连续溶剂化方法的有效变体。溶质分子是在虚拟导体环境中计算的。在这种环境中,溶质分子在分子和导体之间的界面上,即在分子表面上诱导非极化...
COSMO-RS是一种预测流体和液体混合物热力学平衡的方法,它使用基于量子化学计算结果的静态热力学方法。潜在的量子化学模型,所谓的“类似导体的屏蔽模式”(COSMO,是COSMO计算中电介质连续溶剂化方法的有效变体。…
COSMO-RS and COSMO-SAC predictthermodynamic properties and descriptors for polymerssuch as activity coefficients, vapor pressures, partition coefficients, solubilities, and Flory-Huggins Chi. In combination with the new polymer builder of the graphical user interface, these new features significantly extend...
本研究的第一步是设计DESs,利用COSMO-RS提取迷迭香叶中主要的抗氧化物质鼠尾草酸和香酚。这些溶质和水的σ-剖面,如图1所示,显示鼠草酸和肉酚是极性的,如在0e/Å2附近的大峰所示,对应于绿色的表面。 COSMO-RS被用于预测在无限稀释(γ)下,在所有可能的HBA和HBD组合(考虑到28HBA和49HBD的等摩尔组合,1372种...
COSMO-RS BIOVIA COSMOquick The Shortcut to COSMO-RS Learn more COSMO-RS BIOVIA COSMOtherm Advanced COSMO-RS Implementation with Quantum Chemically Generated Charge Density Surfaces Learn more Start Your Journey The world of product development is changing. Discover how to stay a step ahead with BIOV...
COSMO-RS是一种预测流体和液体混合物热力学平衡的方法，基于量子化学计算结果的静态热力学方法。它采用“类似导体的屏蔽模式”（COSMO）进行电介质连续溶剂化计算，将溶质分子置于虚拟导体环境中。在这种环境中，溶质分子在分子与导体界面，即分子表面诱导非极化电荷密度。这些电荷作用于溶质，产生比真空更高的...