Patent application number | Description | Published |
20100063783 | SYSTEMS AND METHODS FOR MODELING OF CRYSTALLIZATION PROCESSES - 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. | 03-11-2010 |
20100114542 | Methods of modeling physical properties of chemical mixtures and articles of use - 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. | 05-06-2010 |
20100280810 | System and Method of Modeling Mono-Glycerides, Diglycerides and Triglycerides in Biodiesel Feedstock - 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. | 11-04-2010 |
20110046936 | COMPUTER METHOD AND SYSTEM FOR PREDICTING PHYSICAL PROPERTIES USING A CONCEPTUAL SEGMENT-BASED IONIC ACTIVITY COEFFICIENT MODEL - 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. | 02-24-2011 |
20120095736 | EXTENSION OF COSMO-SAC SOLVATION MODEL FOR ELECTROLYTES - 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. | 04-19-2012 |
20130024133 | COMPUTER METHOD AND SYSTEM FOR PREDICTING PHYSICAL PROPERTIES USING A CONCEPTUAL SEGMENT MODEL - Method of conducting chromatography comprising controlling a retention time of one or more chemical species in a mixture by determining at least one conceptual segment of: a) the one or more chemical species, b) a mobile phase component, and c) a stationary phase component. The method further includes defining an identity and an equivalent number of each of the at least one conceptual segment. | 01-24-2013 |
20130035923 | Methods Of Modeling Physical Properties Of Chemical Mixtures And Articles Of Use - 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. | 02-07-2013 |
20130185044 | Method of Characterizing Chemical Composition Of Crude Oil For Petroleum Processing - A computer method of characterizing chemical composition of crude oil and crude oil blends, includes determining respective segment type and segment number range of selected classes of hydrocarbon constituent molecules based on physical and chemical property data on each class of hydrocarbon constituent molecules and on crude oil physical and chemical property data. The method determines relative ratio of each class of hydrocarbon constituent molecules that forms a chemical composition representative of the subject crude oil, and therefrom characterizes chemical composition of the subject crude oil. The method/system displays to an end-user, the characterized chemical composition of the subject crude oil. Based on the identified distribution functions and the relative ratio of each class of hydrocarbon constituent molecules, the method estimates chemical composition of the crude oil. Estimates of physical and chemical properties of the crude oil are then based on the estimated chemical composition. | 07-18-2013 |