公开(公告)号：US08660831B2

公开(公告)日：2014-02-25

申请号：US13271455

申请日：2011-10-12

申请人： Shu Wang ,  Yuhua Song ,  Chau-Chyun Chen

发明人： Shu Wang ,  Yuhua Song ,  Chau-Chyun Chen

IPC分类号： G06G7/58

CPC分类号： G06F19/704

摘要： An extension of COSMO-SAC to electrolytes (eCOSMO-SAC) combines the COSMO-SAC term for short range molecule-molecule, molecule-ion and ion-ion interactions with the extended symmetric Pitzer-Debye-Hückel term for long range ion-ion interactions. The extension recognizes that like-ion repulsion and local electroneutrality govern the surface segment contacts, and introduces a dual sigma profile concept for electrolyte systems. The eCOSMO-SAC formulation predicts activity coefficients of several representative electrolyte systems.

摘要翻译： COSMO-SAC对电解质（eCOSMO-SAC）的扩展将COSMO-SAC术语用于短程分子分子，分子离子和离子相互作用与扩展对称的Pitzer-Debye-Hückel术语的长距离离子 互动 延伸认识到类似离子排斥和局部电中性控制表面段接触，并引入电解质系统的双重西格玛分布概念。 eCOSMO-SAC制剂预测了几种代表性电解质体系的活度系数。

公开(公告)号：US20120095736A1

公开(公告)日：2012-04-19

申请号：US13271455

申请日：2011-10-12

申请人： Shu Wang ,  Yuhua Song ,  Chau-Chyun Chen

发明人： Shu Wang ,  Yuhua Song ,  Chau-Chyun Chen

IPC分类号： G06G7/58 ,  G06F17/10

CPC分类号： G06F19/704

摘要： An extension of COSMO-SAC to electrolytes (eCOSMO-SAC) combines the COSMO-SAC term for short range molecule-molecule, molecule-ion and ion-ion interactions with the extended symmetric Pitzer-Debye-Hückel term for long range ion-ion interactions. The extension recognizes that like-ion repulsion and local electroneutrality govern the surface segment contacts, and introduces a dual sigma profile concept for electrolyte systems. The eCOSMO-SAC formulation predicts activity coefficients of several representative electrolyte systems.

摘要翻译： COSMO-SAC对电解质（eCOSMO-SAC）的扩展将COSMO-SAC术语用于短程分子分子，分子离子和离子相互作用与扩展对称的Pitzer-Debye-Hückel术语的长距离离子 互动 延伸认识到类似离子排斥和局部电中性控制表面段接触，并引入电解质系统的双重西格玛分布概念。 eCOSMO-SAC制剂预测了几种代表性电解质体系的活度系数。

公开(公告)号：US20050187748A1

公开(公告)日：2005-08-25

申请号：US10785925

申请日：2004-02-24

申请人： Chau-Chyun Chen ,  Yuhua Song

发明人： Chau-Chyun Chen ,  Yuhua Song

IPC分类号： G06F9/26 ,  G06G7/48 ,  G06G7/58

CPC分类号： G06F19/704

摘要： Included are methods for modeling at least one physical property of a mixture of at least two chemical species. One or more chemical species of the mixture are approximated or represented by at least one conceptual segment. The conceptual segments are then used to compute at least one physical property of the mixture. An analysis of the computed physical properties forms a model of at least one physical property of the mixture. Also included are computer program products and computer systems for implementing the modeling methods.

摘要翻译： 包括用于建模至少两种化学物质的混合物的至少一种物理性质的方法。 混合物的一种或多种化学物质由至少一个概念段近似或表示。 然后将概念段用于计算混合物的至少一种物理性质。 计算的物理性质的分析形成混合物的至少一种物理性质的模型。 还包括用于实现建模方法的计算机程序产品和计算机系统。

公开(公告)号：US08370076B2

公开(公告)日：2013-02-05

申请号：US12859542

申请日：2010-08-19

申请人： Chau-Chyun Chen ,  Yuhua Song

发明人： Chau-Chyun Chen ,  Yuhua Song

IPC分类号： G01N33/48 ,  G06G7/48 ,  G06G7/58 ,  G01N31/00

CPC分类号： G06F19/704

摘要： In the present invention the NonRandom Two-Liquid segment activity coefficient model system of the parent application is extended for computation of ionic activity coefficients and solubilities of electrolytes, organic and inorganic, in common solvents and solvent mixtures. The invention method and system may be applied to the chemical and/or pharmaceutical design process. In addition to the three types of molecular parameters defined for organic nonelectrolytes, i.e., hydrophobicity X, polarity Y, and hydrophilicity Z, an electrolyte parameter, E, is introduced to characterize both local and long-range ion-ion and ion-molecule interactions attributed to ionized segments of electrolytes. Successful representations of mean ionic activity coefficients and solubilities of electrolytes, inorganic and organic, in aqueous and nonaqueous solvents are presented.

摘要翻译： 在本发明中，母本申请的NonRandom双液段活性系数模型系统被扩展用于计算离子活性系数和有机和无机电解质在常用溶剂和溶剂混合物中的溶解度。 本发明的方法和系统可以应用于化学和/或药物设计过程。 除了为有机非电解质定义的三种类型的分子参数，即疏水性X，极性Y和亲水性Z，引入电解质参数E以表征局部和远程离子离子和离子 - 分子相互作用 归因于电解质的电离段。 介绍了水溶液和非水溶剂中无机和有机电解质的平均离子活性系数和溶解度的成功表征。

公开(公告)号：US20110046936A1

公开(公告)日：2011-02-24

申请号：US12859542

申请日：2010-08-19

申请人： Chau-Chyun Chen ,  Yuhua Song

发明人： Chau-Chyun Chen ,  Yuhua Song

IPC分类号： G06G7/60

CPC分类号： G06F19/704

摘要： In the present invention the NonRandom Two-Liquid segment activity coefficient model system of the parent application is extended for computation of ionic activity coefficients and solubilities of electrolytes, organic and inorganic, in common solvents and solvent mixtures. The invention method and system may be applied to the chemical and/or pharmaceutical design process. In addition to the three types of molecular parameters defined for organic nonelectrolytes, i.e., hydrophobicity X, polarity Y, and hydrophilicity Z, an electrolyte parameter, E, is introduced to characterize both local and long-range ion-ion and ion-molecule interactions attributed to ionized segments of electrolytes. Successful representations of mean ionic activity coefficients and solubilities of electrolytes, inorganic and organic, in aqueous and nonaqueous solvents are presented.

摘要翻译： 在本发明中，母本申请的NonRandom双液段活性系数模型系统被扩展用于计算离子活性系数和有机和无机电解质在常用溶剂和溶剂混合物中的溶解度。 本发明的方法和系统可以应用于化学和/或药物设计过程。 除了为有机非电解质定义的三种类型的分子参数，即疏水性X，极性Y和亲水性Z，引入电解质参数E以表征局部和远程离子离子和离子 - 分子相互作用 归因于电解质的电离段。 介绍了水溶液和非水溶剂中无机和有机电解质的平均离子活性系数和溶解度的成功表征。

公开(公告)号：US07809540B2

公开(公告)日：2010-10-05

申请号：US11241675

申请日：2005-09-30

申请人： Chau-Chyun Chen ,  Yuhua Song

发明人： Chau-Chyun Chen ,  Yuhua Song

IPC分类号： G06G7/48 ,  G06G7/58 ,  G01N33/48 ,  G01N31/00

CPC分类号： G06F19/704

摘要： In the present invention the NonRandom Two-Liquid segment activity coefficient model system of the parent application is extended for computation of ionic activity coefficients and solubilities of electrolytes, organic and inorganic, in common solvents and solvent mixtures. The invention method and system may be applied to the chemical and/or pharmaceutical design process. In addition to the three types of molecular parameters defined for organic nonelectrolytes, i.e., hydrophobicity X, polarity Y, and hydrophilicity Z, an electrolyte parameter, E, is introduced to characterize both local and long-range ion-ion and ion-molecule interactions attributed to ionized segments of electrolytes. Successful representations of mean ionic activity coefficients and solubilities of electrolytes, inorganic and organic, in aqueous and nonaqueous solvents are presented.

摘要翻译： 在本发明中，母本申请的NonRandom双液段活性系数模型系统被扩展用于计算离子活性系数和有机和无机电解质在常用溶剂和溶剂混合物中的溶解度。 本发明的方法和系统可以应用于化学和/或药物设计过程。 除了为有机非电解质定义的三种类型的分子参数，即疏水性X，极性Y和亲水性Z，引入电解质参数E以表征局部和远程离子离子和离子 - 分子相互作用 归因于电解质的电离段。 介绍了水溶液和非水溶剂中无机和有机电解质的平均离子活性系数和溶解度的成功表征。

公开(公告)号：US20100114542A1

公开(公告)日：2010-05-06

申请号：US12655988

申请日：2010-01-11

申请人： Chau-Chyun Chen ,  Yuhua Song

发明人： Chau-Chyun Chen ,  Yuhua Song

IPC分类号： G06G7/58 ,  G06F17/10

CPC分类号： G06F19/704

摘要： Included are methods for modeling at least one physical property of a mixture of at least two chemical species. One or more chemical species of the mixture are approximated or represented by at least one conceptual segment. The conceptual segments are then used to compute at least one physical property of the mixture. An analysis of the computed physical properties forms a model of at least one physical property of the mixture. Also included are computer program products and computer systems for implementing the modeling methods.

公开(公告)号：US07672826B2

公开(公告)日：2010-03-02

申请号：US10785925

申请日：2004-02-24

申请人： Chau-Chyun Chen ,  Yuhua Song

发明人： Chau-Chyun Chen ,  Yuhua Song

IPC分类号： G06G7/58 ,  G06G7/48 ,  G01N33/48 ,  G01N31/00

CPC分类号： G06F19/704

摘要： Included are methods for modeling at least one physical property of a mixture of at least two chemical species. One or more chemical species of the mixture are approximated or represented by at least one conceptual segment. The conceptual segments are then used to compute at least one physical property of the mixture. An analysis of the computed physical properties forms a model of at least one physical property of the mixture. Also included are computer program products and computer systems for implementing the modeling methods.

摘要翻译： 包括用于建模至少两种化学物质的混合物的至少一种物理性质的方法。 混合物的一种或多种化学物质由至少一个概念段近似或表示。 然后将概念段用于计算混合物的至少一种物理性质。 计算的物理性质的分析形成混合物的至少一种物理性质的模型。 还包括用于实现建模方法的计算机程序产品和计算机系统。

公开(公告)号：US08346525B2

公开(公告)日：2013-01-01

申请号：US12655988

申请日：2010-01-11

申请人： Chau-Chyun Chen ,  Yuhua Song

发明人： Chau-Chyun Chen ,  Yuhua Song

IPC分类号： G06G7/58 ,  G06G7/48 ,  G01N33/48

CPC分类号： G06F19/704

摘要： Included are methods for modeling at least one physical property of a mixture of at least two chemical species. One or more chemical species of the mixture are approximated or represented by at least one conceptual segment. The conceptual segments are then used to compute at least one physical property of the mixture. An analysis of the computed physical properties forms a model of at least one physical property of the mixture. Also included are computer program products and computer systems for implementing the modeling methods.

摘要翻译： 包括用于建模至少两种化学物质的混合物的至少一种物理性质的方法。 混合物的一种或多种化学物质由至少一个概念段近似或表示。 然后将概念段用于计算混合物的至少一种物理性质。 计算的物理性质的分析形成混合物的至少一种物理性质的模型。 还包括用于实现建模方法的计算机程序产品和计算机系统。

公开(公告)号：US20060031053A1

公开(公告)日：2006-02-09

申请号：US11241675

申请日：2005-09-30

申请人： Chau-Chyun Chen ,  Yuhua Song

发明人： Chau-Chyun Chen ,  Yuhua Song

IPC分类号： G06G7/58

CPC分类号： G06F19/704

摘要： In the present invention the NonRandom Two-Liquid segment activity coefficient model system of the parent application is extended for computation of ionic activity coefficients and solubilities of electrolytes, organic and inorganic, in common solvents and solvent mixtures. The invention method and system may be applied to the chemical and/or pharmaceutical design process. In addition to the three types of molecular parameters defined for organic nonelectrolytes, i.e., hydrophobicity X, polarity Y, and hydrophilicity Z, an electrolyte parameter, E, is introduced to characterize both local and long-range ion-ion and ion-molecule interactions attributed to ionized segments of electrolytes. Successful representations of mean ionic activity coefficients and solubilities of electrolytes, inorganic and organic, in aqueous and nonaqueous solvents are presented.