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Class 703/12 - Chemical


Subclass of Class 703 - Data processing: structural design, modeling, simulation, and emulation
Definition: Subject matter wherein the simulated system is a chemical
No. of patents: 219
Last issue date: 05/01/2012


1            
NumberTitleIssue Date
8170853Method of modeling the time gradient of the state of a steel volume by means of a computer and corresponding objects
A steel volume is modeled in a computer by means of a plurality of volume elements. The state of the steel volume at a given time comprises, for each volume element, characteristic quantities of an enthalpy existing at said time in the respective volume element and ...
05/01/2012
8165860Thermodynamic process control based on pseudo-density root for equation of state
A system for thermodynamic modeling is provided. The system comprises a computer having a processor, a thermodynamic process simulation application, and a thermodynamic equation of state application. When executed by the processor, the thermodynamic equation of stat...
04/24/2012
8032347Methods and apparatus for protein sequence analysis
Apparatus, methods, media, signals and data structures for protein sequence analysis are disclosed. A method includes identifying, from among a first group of aligned protein sequences having at least a threshold degree of alignment with a first protein sequence, a ...
10/04/2011
8014990Field-based similarity search system and method
A field-based similarity search system and method includes a database for storing at least one candidate molecule, an input device for inputting a query molecule, and a processor for identifying a candidate molecule which is similar to the query molecule based on a ...
09/06/2011
8014989Birefringence calculating method and birefringence calculating apparatus
The invention is directed to accurate calculation of a birefringence of a polymer stretched and oriented. Disclosed is a method for calculating a birefringence of a polymer in an information processing apparatus, having an amorphous state generating step including a...
09/06/2011
7979837Calculating distortion summaries for circuit distortion analysis
Methods for analyzing circuit distortion based on contributions from separate circuit elements are presented. Local approximations that do not require high-order derivatives of device models are developed near an operating point for calculating distortion summaries ...
07/12/2011
7957947Method and apparatus for managing volatile organic content in polyolefin
The present invention relates generally to polyolefin production and to reducing volatile organic content (VOC) associated with the polyolefin. Techniques include the construction and implementation of a purge column model to calculate or estimate the VOC content in...
06/07/2011
7912689Enhancing structure diagram generation through use of symmetry
A method and a system are provided for enhancing structure diagram generation (“SDG”). In SDG, aesthetic two-dimensional (“2-D”) coordinates for use in a diagrammatic representation (“diagram”) of a molecule are derived from a connection table for the mo...
03/22/2011
7818156Corrosion assessment method and system
A method includes assessing corrosion in a refinery operation having a piping network. Assessing can include identifying in a petroleum sample a presence and an amount of a species determined to be potentially corrosive to corrodible equipment in a refinery. A corro...
10/19/2010
7805437Interactive SAR table
Source data is analyzed and visualized for a user. As the user adjusts graphical query devices, the displayed data is filtered and the visualization is updated accordingly. The invention is particularly useful where the data relates to chemical compounds in that a S...
09/28/2010
7797146Method and system for simulated interactive conversation
A method of simulating interactive communication between a user and a human subject. The method comprises: assigning at least one phrase to a stored content sequence, wherein the content sequence comprises a content clip of the subject; parsing the at least one phra...
09/14/2010
7769576Method and apparatus for integrated modeling, simulation and analysis of chemical and biological systems having a sequence of reactions, each simulated at a reaction time determined based on reaction kinetics
A system for modeling, simulating and analyzing chemical and biochemical reactions includes a modeling environment for constructing a model of a chemical or biochemical system comprising a plurality of chemical reactions. Each chemical reaction has a probability dis...
08/03/2010
7672826Methods 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 c...
03/02/2010
7664625Molecular modeling for metalloproteins
A method for designing a metal ion for use in a molecular dynamics simulation can include the steps of building a metal ion molecule having a center atom and a dummy atom, assigning a van der Waals radius to the center atom, and assigning a charge to the dummy atom....
02/16/2010
7657415Subterranean formation treatment methods using a darcy scale and pore scale model
Subterranean treatment formation using a model which takes into account the pore level physics by coupling the local pore scale phenomena to the macroscopic variables (Darcy velocity, pressure and reactant cup-mixing concentration) through the structure-property rel...
02/02/2010
7640150Method of judging the propriety of a positive electrode active material
An electrode material for a lithium secondary battery which includes particles each having a central portion and a surface portion covering the surface of the central portion. The central portion occupies 80 to 99% of a distance from a center to an outermost surface...
12/29/2009
7433811Direct patterning of silicon by photoelectrochemical etching
The invention is directed to methods for direct patterning of silicon. The invention provides the ability to fabricate complex surfaces in silicon with three dimensional features of high resolution and complex detail. The invention is suitable, for example, for use ...
10/07/2008
7429727Method, apparatus, and program product for quickly selecting complex molecules from a data base of molecules
The disclosed technology relates to the analysis of dissociation spectrum data that includes spectral peaks that represent fragments of a parent ion. The parent ion includes molecular subunits that are connected at cleavage sites. The technology accesses the dissoci...
09/30/2008
7411185Atmospheric pressure ionization mass spectrometer system
An atmospheric pressure ionization mass spectrometry system has an atmospheric pressure ionization chamber for ionizing a sample, an evacuated intermediate evacuation chamber into which generated ions are introduced through a capillary tube, and a vacuum chamber fur...
08/12/2008
7412362River modeling
Systems and methods are presented for real-time realistic river modeling. In one implementation, when provided with the physical features of a modeled terrain, the systems and methods described herein automatically determine a watercourse route in relation to the te...
08/12/2008
7395194Information management and control system
A system (1) has a server (2) linked with PC clients (5), in turn connected to test equipment (10). A design-of-experiment (DOE) engine (20) generates a series of run objects (21), each defining a variation of an equipment r...
07/01/2008
7369905Method and apparatus for pressure and plasma control during transitions used to create graded interfaces by multi-step PECVD deposition
A method and apparatus are provided for a graded PECVD process that continuously modulates a set of flow and pressure conditions while the plasma power is turned on and a film is being deposited. A feedback mechanism specific to a give deposition recipe is used to g...
05/06/2008
7359806Method for carrying out quality control on an analytical process and device for carrying out said method
A method is proposed for carrying out quality control on an analytical process which belongs to a group of related analytical processes that can be executed in at least one analytical device and includes a respective chain of sub-processes. The method includes funda...
04/15/2008
7353152Method and apparatus for computer modeling diabetes
The present invention relates generally to a mathematical and computer model of diabetes related disorders (e.g., human type 2 diabetes) within the framework of multiple macronutrient metabolism. The model includes a representation of complex physiological control m...
04/01/2008
7349878Simulation method and system for the valuation of derivative financial instruments
A Monte Carlo system and method are presented for the pricing of financial instruments such as derivative securities and for assisting a user in making an investment decision using the output of the system and method. A path-integral approach is described that relie...
03/25/2008
7343277Parallel computing method for total energy and energy gradient of non experience molecular-orbital method
A parallel computing method by using a parallel computer having a plurality of processors is provided, wherein when a 2-electron integration is transformed from an atomic-orbital base (rs|tu) to a molecular-orbital base (ab|cd), indexes r and s of an atomic orbital ...
03/11/2008
7340315Design supporting system for supporting component design
A design supporting system includes a unit that acquires, from a component design supporting program which is executed in a client terminal, component design information including volume information indicative of a volume of a designed component, a unit that generat...
03/04/2008
7333196Evaluation apparatus and evaluation method
An evaluation apparatus which evaluates a sample having a porous layer. The apparatus includes a light source which irradiates the sample with light, an imaging spectrometer which spectroscopically measures light reflected by the sample and senses an image, a first ...
02/19/2008
7330804Computer method and apparatus for constraining a non-linear approximator of an empirical process
A constrained non-linear approximator for empirical process control is disclosed. The approximator constrains the behavior of the derivative of a subject empirical model without adversely affecting the ability of the model to represent generic non-linear relationshi...
02/12/2008
7324926Methods for predicting chemosensitivity or chemoresistance
Methods and apparatus for classifying or predicting the classes for samples based on gene expression are described. Also described are methods and apparatus for ascertaining or discovering new, previously unknown classes based on gene expression. Methods, computer s...
01/29/2008
7321828System of components for preparing oligonucleotides
Interative, preferably computer based iterative processes for generating synthetic compounds with desired physical, chemical and/or bioactive properties, i.e., active compounds, are provided. During iterations of the processes, a target nucleic acid sequence is prov...
01/22/2008
7321810Method of dynamic economic dispatch
Certain exemplary embodiments provide a method comprising: for an electrical power system comprising a plurality of committed electrical power generating units: for each of the committed electrical power generating units, obtaining an optimal power output temporal t...
01/22/2008
H2208Intelligent agent remote tracking of chemical and biological clouds
An intelligent agent-accomplished detection and tracking system responsive to sensed characteristics in a cloud of chemical or biological warfare agent(s) dispersed over a geographic area of the earth. The intelligent agent elements of the invention provide an organ...
01/01/2008
7313507System and method for spatially profiling a distribution of hydrophobicity of a transmembrane protein
A system and method for spatially profiling a distribution of hydrophobicity of a transmembrane protein includes a scaler which generates scaled hydrophobicity values for the transmembrane protein, and a profiler which spatially profiles a hydrophobicity distributio...
12/25/2007
7302378Electrostatic discharge protection device modeling method and electrostatic discharge simulation method
An ESD protection device modeling method of modeling an electrical characteristic of an electrostatic discharge (ESD) protection device for simulating a circuit that include the ESD protection device, comprising the steps of (114) setting a parameter of at le...
11/27/2007
7297940Method, apparatus, and program product for classifying ionized molecular fragments
Apparatus, methods, and program products are disclosed that classify spectral peaks in dissociation spectrum data and thereby improves the efficiency of molecular sequencing. ...
11/20/2007
7292966Method of simulating deformation of rubber material
A method of simulating deformation of a rubber material with a filler part made of one filler particle and a rubber part surrounding the filler pan, comprises the steps of: dividing the rubber material into a finite number of elements to form a rubber material model...
11/06/2007
7289943Lumping and delumping method for describing hydrocarbon-containing fluids
A lumping and delumping method is useful for estimating the properties or behavior of liquid and/or vapor hydrocarbon phases from data relative to a reference set of hydrocarbon mixtures in a series of thermodynamic states in a medium. Each one of the hydrocarbon mi...
10/30/2007
7275025Method and system for analyzing performance of a turbine
A method and system for analyzing performance of a turbine. The turbine optimizer allows a user to evaluate the current performance of their turbine with its current configuration and the future performance of their turbine with a modified configuration. The turbine...
09/25/2007
7272508Small molecule mimetics of erythropoietin
The invention features computer-assisted methods for identifying molecules which will bind to the EPO receptor and act as an erythropoietin (EPO) mimetic. Preferred EPO mimetics identified using the method of the invention act as agonists of the EPO receptor in one ...
09/18/2007
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