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1. 发明申请

WO2012051242A1 EXTENSION OF COSMO-SAC SOLVATION MODEL FOR ELECTROLYTES 审中-公开
标题翻译：电解质COSMO-SAC溶解模型的扩展
公开(公告)号：WO2012051242A1
公开(公告)日：2012-04-19
申请号：PCT/US2011/055886
申请日：2011-10-12
申请人： ASPEN TECHNOLOGY, INC. , WANG, Shu , SONG, Yuhua , CHEN, Chau-Chyun
发明人： WANG, Shu , SONG, Yuhua , CHEN, Chau-Chyun
IPC分类号： G06F19/00
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 - 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。

2. 发明申请

WO2010126776A2 SYSTEM AND METHOD OF MODELING MONO-GLYCERIDES, DI-GLYCERIDES AND TRYGLYCERIDES IN BIODIESEL FEEDSTOCK 审中-公开
标题翻译：生物柴油饲料中单糖，二糖和苦味酸的建模系统及方法
公开(公告)号：WO2010126776A2
公开(公告)日：2010-11-04
申请号：PCT/US2010/032069
申请日：2010-04-22
申请人： ASPEN TECHNOLOGY, INC. , ZONG, Li , RAMANATHAN, Sundaram , CHEN, Chau-chyun
发明人： ZONG, Li , RAMANATHAN, Sundaram , CHEN, Chau-chyun
IPC分类号： G06F19/00
CPC分类号： G06F19/704 , C11C3/00 , Y02E50/13
摘要： A computer-implemented method and system of modeling physical properties of biodiesel feedstock are presented. The invention method and system include (i) estimating values of a physical property of constituent fatty acid fragments of a mono-, di-, or triglyceride, and (ii) computing a value of the physical property of the mono-, di-, or triglyceride by expressing the value of the physical property of the mono-, di-, or triglyceride as a sum of the estimated values of the physical property of constituent fatty acid fragments thereof. The method and system further include repeating steps (i) and (ii) for different mono-, di-, and/or triglycerides, resulting in a plurality of computed values of the physical property of different mono-, di-, and triglycerides. Using the resulting plurality, the method and system determine a value of a subject physical property of a biodiesel feedstock by expressing the value of the subject physical property of the biodiesel feedstock as a sum of values from the resulting plurality of the computed mono-, di-, and triglyceride physical property values corresponding to constituent mono-, di-, and triglycerides of the biodiesel feedstock. The determined value of the subject physical property enables blending of the biodiesel feedstock in production of biodiesel.
摘要翻译：提出了计算机实现的生物柴油原料物理性质建模方法和系统。本发明的方法和系统包括（i）估计单 - ，二 - 或甘油三酯的构成脂肪酸片段的物理性质的值，和（ii）计算单 - ，二 - 或甘油三酯的物理性质的值，或甘油三酸酯通过将单 - ，二 - 或甘油三酸酯的物理性质的值表示为其构成脂肪酸片段的物理性质的估计值的总和。该方法和系统进一步包括对不同的甘油单酯，二酯和/或甘油三酯重复步骤（i）和（ii），得到不同的甘油单酯，甘油二酯和甘油三酯的物理性质的多个计算值。使用得到的多个，方法和系统通过将生物柴油原料的目标物理性质的值表示为所得到的多个计算的单，二和甘油三酯物理性质值对应于生物柴油原料的组成单，二和甘油三酯。目标物理性质的确定值使生物柴油原料在生物柴油生产中的混合。

3. 发明申请

WO2010030506A1 SYSTEMS AND METHODS FOR MODELING OF CRYSTALLIZATION PROCESSES 审中-公开
标题翻译：用于结晶过程建模的系统和方法
公开(公告)号：WO2010030506A1
公开(公告)日：2010-03-18
申请号：PCT/US2009/055053
申请日：2009-08-26
申请人： ASPEN TECHNOLOGY, INC. , CHEN, Chau-chyun , HE, Xiang , ANAVI, Selim
发明人： CHEN, Chau-chyun , HE, Xiang , ANAVI, Selim
IPC分类号： B01D9/00 , A61K9/16
CPC分类号： B01D9/00
摘要： A computer system and method of modeling a crystallization process includes representing a plurality of crystals in a solution by different subsets of the plurality, tracking increase of the respective characteristic length of each crystal group, and determining a crystal size distribution to output a model to a user. Ech subset forms a respective crystal group characterized by group attributes of (i) a number of crystals and (ii) a characteristic length. Additionally, the system and method track generation of new crystal groups generated by seeding, nucleation and/or breakage.
摘要翻译：计算机系统和对结晶过程进行建模的方法包括通过多个不同的子集来表示解决方案中的多个晶体，跟踪每个晶体组的相应特征长度的增加，以及确定晶体尺寸分布以将模型输出到用户。 Ech子集形成以（i）多个晶体和（ii）特征长度的组属性为特征的相应晶体组。另外，系统和方法跟踪通过种子，成核和/或断裂产生的新晶体组的产生。

4. 发明申请

WO2010126776A3 SYSTEM AND METHOD OF MODELING MONO-GLYCERIDES, DI-GLYCERIDES AND TRIGLYCERIDES IN BIODIESEL FEEDSTOCK 审中-公开
标题翻译：在生物柴油饲料中建立单糖，二糖和苦味酸的系统和方法
公开(公告)号：WO2010126776A3
公开(公告)日：2011-02-10
申请号：PCT/US2010032069
申请日：2010-04-22
申请人： ASPEN TECHNOLOGY INC , ZONG LI , RAMANATHAN SUNDARAM , CHEN CHAU-CHYUN
发明人： ZONG LI , RAMANATHAN SUNDARAM , CHEN CHAU-CHYUN
IPC分类号： G06F19/00
CPC分类号： G06F19/704 , C11C3/00 , Y02E50/13
摘要： A computer-implemented method and system of modeling physical properties of biodiesel feedstock are presented. The invention method and system include (i) estimating values of a physical property of constituent fatty acid fragments of a mono-, di-, or triglyceride, and (ii) computing a value of the physical property of the mono-, di-, or triglyceride by expressing the value of the physical property of the mono-, di-, or triglyceride as a sum of the estimated values of the physical property of constituent fatty acid fragments thereof. The method and system further include repeating steps (i) and (ii) for different mono-, di-, and/or triglycerides, resulting in a plurality of computed values of the physical property of different mono-, di-, and triglycerides. Using the resulting plurality, the method and system determine a value of a subject physical property of a biodiesel feedstock by expressing the value of the subject physical property of the biodiesel feedstock as a sum of values from the resulting plurality of the computed mono-, di-, and triglyceride physical property values corresponding to constituent mono-, di-, and triglycerides of the biodiesel feedstock. The determined value of the subject physical property enables blending of the biodiesel feedstock in production of biodiesel.
摘要翻译：提出了计算机实现的生物柴油原料物理性质建模方法和系统。本发明的方法和系统包括（i）估计单 - ，二 - 或甘油三酯的构成脂肪酸片段的物理性质的值，和（ii）计算单 - ，二 - 或甘油三酯的物理性质的值，或甘油三酸酯通过将单 - ，二 - 或甘油三酸酯的物理性质的值表示为其构成脂肪酸片段的物理性质的估计值的总和。所述方法和系统还包括对不同的甘油单酯，二酯和/或甘油三酯重复步骤（i）和（ii），得到不同单，二酯和甘油三酯的物理性质的多个计算值。使用得到的多个，方法和系统通过将生物柴油原料的目标物理性质的值表示为所得到的多个计算的单，二和甘油三酯物理性质值对应于生物柴油原料的组成单，二和甘油三酯。目标物理性质的确定值使生物柴油原料在生物柴油生产中的混合。

5. 发明申请

WO2010126776A8 SYSTEM AND METHOD OF MODELING MONO-GLYCERIDES, DI-GLYCERIDES AND TRIGLYCERIDES IN BIODIESEL FEEDSTOCK 审中-公开
标题翻译：在生物柴油饲料中建立单糖，二糖和苦味酸的系统和方法
公开(公告)号：WO2010126776A8
公开(公告)日：2010-12-23
申请号：PCT/US2010032069
申请日：2010-04-22
申请人： ASPEN TECHNOLOGY INC , ZONG LI , RAMANATHAN SUNDARAM , CHEN CHAU-CHYUN
发明人： ZONG LI , RAMANATHAN SUNDARAM , CHEN CHAU-CHYUN
IPC分类号： G06F19/00
CPC分类号： G06F19/704 , C11C3/00 , Y02E50/13
摘要： A computer-implemented method and system of modeling physical properties of biodiesel feedstock are presented. The invention method and system include (i) estimating values of a physical property of constituent fatty acid fragments of a mono-, di-, or triglyceride, and (ii) computing a value of the physical property of the mono-, di-, or triglyceride by expressing the value of the physical property of the mono-, di-, or triglyceride as a sum of the estimated values of the physical property of constituent fatty acid fragments thereof. The method and system further include repeating steps (i) and (ii) for different mono-, di-, and/or triglycerides, resulting in a plurality of computed values of the physical property of different mono-, di-, and triglycerides. Using the resulting plurality, the method and system determine a value of a subject physical property of a biodiesel feedstock by expressing the value of the subject physical property of the biodiesel feedstock as a sum of values from the resulting plurality of the computed mono-, di-, and triglyceride physical property values corresponding to constituent mono-, di-, and triglycerides of the biodiesel feedstock. The determined value of the subject physical property enables blending of the biodiesel feedstock in production of biodiesel.
摘要翻译：提出了计算机实现的生物柴油原料物理性质建模方法和系统。本发明的方法和系统包括（i）估计单 - ，二 - 或甘油三酯的构成脂肪酸片段的物理性质的值，和（ii）计算单 - ，二 - 或甘油三酯的物理性质的值，或甘油三酸酯通过将单 - ，二 - 或甘油三酸酯的物理性质的值表示为其构成脂肪酸片段的物理性质的估计值的总和。该方法和系统进一步包括对不同的甘油单酯，二酯和/或甘油三酯重复步骤（i）和（ii），得到不同的甘油单酯，甘油二酯和甘油三酯的物理性质的多个计算值。使用得到的多个，方法和系统通过将生物柴油原料的目标物理性质的值表示为所得到的多个计算的单，二和甘油三酯物理性质值对应于生物柴油原料的组成单，二和甘油三酯。目标物理性质的确定值使生物柴油原料在生物柴油生产中的混合。

6. 发明申请

WO2007041134A3 COMPUTER METHOD AND SYSTEM FOR PREDICTING PHYSICAL PROPERTIES USING A CONCEPTUAL SEGMENT MODEL 审中-公开
公开(公告)号：WO2007041134A3
公开(公告)日：2007-04-12
申请号：PCT/US2006/037601
申请日：2006-09-28
申请人： ASPEN TECHNOLOGY, INC. , CHEN, Chau-chyun , SONG, Yuhua
发明人： CHEN, Chau-chyun , SONG, Yuhua
IPC分类号： G06F19/00
摘要： Methods of conducting industrial manufacture, research or development. The method comprise computer-implemented steps of modeling at least one physical property of a mixture of at least two chemical species by determining at least one conceptual segment for each of the chemical species. The steps of determining at least one conceptual segment for each of the chemical species include defining an identity and an equivalent number of each conceptual segment.

7. 发明申请

WO2007041134A2 COMPUTER METHOD AND SYSTEM FOR PREDICTING PHYSICAL PROPERTIES USING A CONCEPTUAL SEGMENT MODEL 审中-公开
标题翻译：使用概念分段模型预测物理特性的计算机方法和系统
公开(公告)号：WO2007041134A2
公开(公告)日：2007-04-12
申请号：PCT/US2006037601
申请日：2006-09-28
申请人： ASPEN TECHNOLOGY INC , CHEN CHAU-CHYUN , SONG YUHUA
发明人： CHEN CHAU-CHYUN , SONG YUHUA
IPC分类号： G06F9/26 , G06F19/00 , G06G7/48 , G06G7/58
CPC分类号： G06F19/704
摘要： Methods of conducting industrial manufacture, research or development. The method comprise computer-implemented steps of modeling at least one physical property of a mixture of at least two chemical species by determining at least one conceptual segment for each of the chemical species. The steps of determining at least one conceptual segment for each of the chemical species include defining an identity and an equivalent number of each conceptual segment.
摘要翻译：进行工业制造，研究或开发的方法。该方法包括计算机实现的步骤，通过确定每个化学物质的至少一个概念段来建模至少两种化学物质的混合物的至少一种物理性质。为每个化学物质确定至少一个概念段的步骤包括定义每个概念段的身份和等同数量。

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