Chemical Patents (Class 703/12)
  • Patent number: 7647214
    Abstract: A method for graphically simulating stable but non-dissipative water in real-time includes steps for modeling multiphase materials with grid of nodes, suppressing numerical dissipation for getting rid of loss of mass of material, and suppressing numerical diffusion for reducing dampening of the fluid motion of materials in liquid phase. The step of modeling multiphase materials includes steps of describing liquid and gas with a set of nonlinear partial differential equations, representing the liquid-gas interface as an implicit surface, and determining properties of the materials, from the information about the liquid-gas interface, including the surface curvature and the surface tension. The set of nonlinear partial differential equations includes multiphase incompressible Navier-Stokes equations. The step of representing the liquid-gas interface includes a level set method.
    Type: Grant
    Filed: December 23, 2005
    Date of Patent: January 12, 2010
    Assignee: Seoul National University Industry Foundation
    Inventors: Oh-Young Song, Hyuncheol Shin, Hyeong-Seok Ko
  • Patent number: 7640150
    Abstract: 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 of the particle and the surface portion occupies 20 to 1% of the distance. The central portion includes LiM1-aDaO2 (M represents Co or Ni, D represents a transition metal element or Al replacing a part of Co or Ni as M, and M is not the same as D) having an ?-NaFeO2 structure. The surface portion includes LiM1-bEbO2 (M represents Co or Ni, E represents a metal element replacing a part of Co or Ni as M, and M is not the same as E) having an ?-NaFeO2 structure. The content of element E in the central portion satisfies the relation of E/(M+D+E)<0.05 in terms of an atomic ratio, and the content of element D in the surface portion satisfies the relation of D/(M+D+E)<0.05 in terms of an atomic ratio.
    Type: Grant
    Filed: November 26, 2008
    Date of Patent: December 29, 2009
    Assignee: Canon Kabushiki Kaisha
    Inventors: Kazunari Hagiwara, Soichiro Kawakami, Katsuhiko Inoue, Nobuyuki Suzuki
  • Patent number: 7634390
    Abstract: A method and computer program product for simulating a pan coating process estimates at least one of tablet coating uniformity or coated tablet weight uniformity for tablets within a tablet bed of a pan. The simulation includes obtaining a plurality of parameters associated with the pan coating process, selecting tablet paths for each cycle of a simulation tablet in the tablet bed, determining a coating amounts for the tablet based on selected tablet paths, determining cycle times for the tablet, and summing the determined coating amounts and cycle times for the tablet. The simulation is repeated for each of a defined number of simulation tablets representing the tablets within the tablet bed to determine tablet coating uniformity and/or coated tablet weight uniformity for the tablets. Tablet paths and/or cycle times are determined randomly, e.g., in accordance with a Monte Carlo method.
    Type: Grant
    Filed: November 5, 2004
    Date of Patent: December 15, 2009
    Assignee: Particle Coating Technology Solutions, Inc.
    Inventor: Michael Choi
  • Publication number: 20090292517
    Abstract: A computer-implemented molecular design method constructs and stores a data structure including an atomic data structure, a bond axis data structure, a molecular data structure, an auxiliary data structure, and an event data structure, with respect to data of a given three-dimensional (3D) molecular structure. A partial structure that is a modifying target is determined using the data structure, based on an atom or bond axis that is specified. A modified 3D molecular structure in which the partial structure has been subjected to a modifying operation is specified. An Undo or Redo operation is performed on the specified modifying operation using the data structure.
    Type: Application
    Filed: August 5, 2009
    Publication date: November 26, 2009
    Applicant: FUJITSU LIMITED
    Inventors: Hiroyuki Sato, Azuma Matsuura
  • Publication number: 20090291878
    Abstract: Atomic coordinates for human serine/threonine protein phosphotase 2A (PP2A) holoenzyme, as well as methods for using these atomic coordinates to prepare inhibitors of PP2A and inhibitors prepared using such methods are provided herein. A biochemical analysis of the interactions of PP2A holoenzyme is also provided. Compositions including mimetics and small molecules of the invention and, optionally, secondary agents may be used to treat disorders in which PP2A activity plays a contributing role.
    Type: Application
    Filed: October 29, 2007
    Publication date: November 26, 2009
    Applicant: THE TRUSTEES OF THE UNIVERSITY OF PRINCETON
    Inventors: Yigong Shi, Yongna Xing, Yanhui Xu
  • Publication number: 20090291924
    Abstract: The present invention relates to a computer-assisted method of a designing of a tubulin inhibitor comprising: a) determining an interaction between a tubulin protein and a chemical known to bind the tubulin protein by evaluating a binding of the tubulin protein to the chemical known to bind the tubulin protein; b) based on the interaction, designing a candidate tubulin inhibitor; c) determining an interaction between the tubulin protein and the candidate tubulin inhibitor by evaluating a binding of the tubulin protein to the candidate tubulin inhibitor; and d) concluding that the candidate tubulin inhibitor inhibits the tubulin protein wherein the conclusion is based on the interaction of step c). The invention also provides compositions and methods of treatment of diseases with the candidate tubulin inhibitors.
    Type: Application
    Filed: May 21, 2009
    Publication date: November 26, 2009
    Applicant: BiPar Sciences, Inc.
    Inventors: Valeria Ossovskaya, John Burnier, Barry Sherman, Max Totrov
  • Publication number: 20090287465
    Abstract: An optimized compound is derived from a reference compound by replacing its core, or central portion, with a new core. Criteria for accepting a candidate replacement core include said candidate replacement core's ability to connect to the side chains of the reference compound in a chemically reasonable geometry that closely approximates the geometry which said side chains exhibited in the reference compound. The replacement core that substitutes for the core of a reference compound may be extended by linker groups (for example, methylene groups), if said extension improves the achievable alignment of attachment bonds with those of the reference compound over the alignment that could be achieved without the use of linkers. This is done in a single stage, without a combinatorial testing of the number of linkers to be used in the various attachment bonds.
    Type: Application
    Filed: May 14, 2008
    Publication date: November 19, 2009
    Inventors: Peter S. Shenkin, Richard A. Friesner, Jay L. Banks
  • Patent number: 7599822
    Abstract: A modelling system models a physicochemical process such as a chemical reaction process (1) with mass and heat transfers across liquid, gas, and solid phase boundaries. A model editor receives a components file (2(a)) of chemical species, a natural language process description, (2(b)), a scenarios file (2(c)) having multiple rows (records) each for a different set of conditions, and an experimental data file (2(d)). A validation function (24) parses the input files and also simultaneously automatically builds equations using rules associated with the process description. A simulator function executes a validated model comprising the built equations and data and integrates the equations by determining source and sink values at time steps.
    Type: Grant
    Filed: August 5, 2005
    Date of Patent: October 6, 2009
    Assignee: Dynochem IP Limited
    Inventors: Stephen Hearn, Andrew Bird, Joseph Hannon
  • Publication number: 20090248321
    Abstract: A conformation analysis device and analysis method with which discrimination can be achieved even if there is a subtle difference in a conformational structure, a given molecule can be processed in a unified manner, and large-scale computer processing can be performed, and a conformational notation device and notation method with which even in the case where a conformation cannot be uniquely determined if a rule in accordance with the IUPAC Nomenclature is followed, the conformation can be uniquely notated, a given molecule can be processed in a unified manner, and large-scale computer processing can be performed, are provided.
    Type: Application
    Filed: April 22, 2009
    Publication date: October 1, 2009
    Inventors: Hiroshi Izumi, Atsushi Ogata, Kazuyuki Takeo, Hideki Kobayashi
  • Publication number: 20090234629
    Abstract: The production of fatty acid alkyl esters in a refinery setting is broken into three sections which comprise of: the preprocessing high FFA feedstocks; the transesterification of feedstock into fatty acid alkyl esters and; the purification of the fatty acid alkyl esters. Within each of these sections of the refinery, a system of controls and an on-line, real time series of tests utilizing pH, conductivity, viscosity, near infra red spectroscopy, gas chromatography water content and flash point are utilized to tell a process controller when the product is acceptable to move to the next stage of processing.
    Type: Application
    Filed: March 11, 2008
    Publication date: September 17, 2009
    Applicant: WHOLE ENERGY FUELS CORPORATION
    Inventors: Orion Noah Polinsky, Atul Sharad Deshmane
  • Publication number: 20090234589
    Abstract: Methods of identifying irreducible bundles and bond bundles of open systems (such as molecules) are described. Methods of determining chemical properties of the molecules, computer systems and computer readable media are also provided.
    Type: Application
    Filed: March 16, 2009
    Publication date: September 17, 2009
    Applicant: Colorado School of Mines
    Inventors: Mark E. Eberhart, Travis E. Jones
  • Publication number: 20090228259
    Abstract: Methods for controlling polyolefin reactor temperature. In one embodiment, a simulation model is constructed for improving control of polymerization temperature in a polyethylene loop slurry reactor. The model is used to design the reactor coolant system to capacity and to improve tuning of system controllers, such as the reactor temperature controller and coolant temperature controller. A coolant control valve is sized having a bilinear flow characteristic that improves Cv reproducibility at low coolant flow rates and thus improves reactor temperature control.
    Type: Application
    Filed: May 19, 2009
    Publication date: September 10, 2009
    Applicant: Chevron Phillips Chemical Company LP
    Inventors: Anurag Gupta, Donald W. Verser
  • Patent number: 7585833
    Abstract: Methods of formulating products having nitrogen-based components to reduce malodor thereof and formulating fragrances to add to the product include selecting at least one malodor-reducing odorant determined by calculated values of air impact, flux, dipole moment, clogP and hydrogen bond donor and acceptor indexes and adding the fragrance to the product to mask malodor.
    Type: Grant
    Filed: February 17, 2006
    Date of Patent: September 8, 2009
    Assignee: Givaudan Fragrances Corporation
    Inventors: Addi Fadel, Richard Turk, Grant Mudge, Dana Sullivan, Veronica Goberdhan, Annette De Meo
  • Patent number: 7584059
    Abstract: Polypeptides and other compounds that can bind specifically to the CH2-CH3 cleft of an immunoglobulin molecule, and methods for using such polypeptides and compounds to inhibit Fc-mediated immune complex formation, are described.
    Type: Grant
    Filed: February 18, 2005
    Date of Patent: September 1, 2009
    Assignee: Trinity Therapeuties, Inc.
    Inventors: Neil M. Bodie, Elliot Altman
  • Publication number: 20090209022
    Abstract: The present invention relates crystals of UMP kinase and computer-assisted methods for screening, identifying, and designing inhibitors and allosteric modulators of UMP kinase.
    Type: Application
    Filed: August 15, 2005
    Publication date: August 20, 2009
    Applicant: ASTRAZENECA AB
    Inventors: Jason Breed, Peter Doig, Charles J. Eyermann, Richard Pauptit, Julie Tucker
  • Publication number: 20090177455
    Abstract: A method and system for animating a chemical mechanism begins with user selections of an initial chemical structure and an operation to be performed on the chemical structure via a graphical user interface. Based on these selections, an engine determines a resulting modified chemical structure and a chemical mechanism animation. The chemical mechanism animation includes the initial chemical structure, a modified chemical structure and one or more sequential transition frames illustrating a transition between the initial chemical structure and the modified chemical structure. The chemical mechanism is transmitted to a visual display or another readable medium.
    Type: Application
    Filed: December 15, 2008
    Publication date: July 9, 2009
    Applicant: University of North Dakota
    Inventors: Anamitro Banerjee, Ronald Marsh, Larry D. Louisiana, II
  • Patent number: 7558707
    Abstract: Modeling systems are enhanced by combining physical and virtual modeling techniques to create a hybrid modeling system. Manipulation of physical models results in updated real-time physical characteristics being provided to a virtual model. User manipulation of virtual model characteristics can also be provided and implemented on the physical model using actuators and control devices. The invention also enables multiple users to simultaneously construct and manipulate different portions of a physical model, e.g., of an atom or a molecule, and to have the results of these manipulations provided to a computer system for computational analysis. The results of such analyses can be electronically returned to the physical model, e.g., wirelessly.
    Type: Grant
    Filed: December 31, 2003
    Date of Patent: July 7, 2009
    Assignee: Molysym, Inc.
    Inventors: Brian H. Sherman, David F. Green, Karl H. Ruping, Keith DeViere Donaldson
  • Publication number: 20090171642
    Abstract: Methods and systems for estimating the free energy of molecules from a plurality of fragments are disclosed. A number of poses for each fragment in an unbound state and a sum of the free energy values for each fragment may be determined. A number of acceptable poses for each of a plurality of fragments when bound may also be determined. An entropy loss may be estimated based on at least the number of acceptable poses for each of the plurality of fragments when bound and the number of poses for each fragment in an unbound state. A free energy value may be determined for the plurality of fragments when bound based on the entropy loss.
    Type: Application
    Filed: December 27, 2007
    Publication date: July 2, 2009
    Applicant: LOCUS PHARMACEUTICALS, INC.
    Inventors: George Talbot, Matthew Clark
  • Publication number: 20090153818
    Abstract: A method for monitoring a photolithography system includes defining a model of the photolithography system for modeling top and bottom critical dimension data associated with features formed by the photolithography system as a function of dose and focus. A library of model inversions is generated for different combinations of top and bottom critical dimension values. Each entry in the library specifies a dose value and a focus value associated with a particular combination of top and bottom critical dimension values. A top critical dimension measurement and a bottom critical dimension measurement of a feature formed by the photolithography system using a commanded dose parameter and a commanded focus parameter are received. The library is accessed using the top and bottom critical dimension measurements to generate values for a received dose parameter and the received focus parameter.
    Type: Application
    Filed: December 17, 2007
    Publication date: June 18, 2009
    Inventors: Siddharth Chauhan, Kevin R. Lensing, James Broc Stirton
  • Publication number: 20090157369
    Abstract: Provided are methods and systems for determining the structure of a composite or solid solution material for an electrode in lithium-ion batteries. In one embodiment, a method is presented where a building-block database of hypothetical structures containing only one transition metal atom is constructed by use of quantum simulation. Then, a composite model set of structures containing two or more transition metal atoms is constructed by calculating a linear average of parent components from the building-block database of hypothetical structures to determine lattice constants and atomic coordinates of candidates. The composite model set is screened with a local order matrix to subclassify composite models into a subset, such that the composite models share the same property in local transition metal ordering. Still yet, a representative from each subset is selected and a quantum simulation on the representative models is performed to determine the structure of the material.
    Type: Application
    Filed: December 12, 2008
    Publication date: June 18, 2009
    Applicant: NanoExa,Inc.
    Inventors: Jun Li, Deepak Srivastava
  • Publication number: 20090147342
    Abstract: The design method for complex electromagnetic materials is expanded from form-invariant coordinate transformations of Maxwell's equations to finite embedded coordinate transformations. Embedded transformations allow the transfer of electromagnetic field manipulations from the transformation-optical medium to another medium, thereby allowing the design of structures that are not exclusively invisible. A topological criterion for the reflectionless design of complex media is also disclosed and is illustrated in conjunction with the topological criterion to design a parallel beam shifter and a beam splitter with unconventional electromagnetic behavior.
    Type: Application
    Filed: November 10, 2008
    Publication date: June 11, 2009
    Applicant: DUKE UNIVERSITY
    Inventors: Marco RAHM, David R. Smith, David A. Schurig
  • Patent number: 7542858
    Abstract: A simulated battery test device and method that is capable of testing a battery charging circuit and logic circuit to determine proper operation. An operational amplifier is used that can both source and sink current to simulate the operation of the battery. A battery low signal can be generated using the simulated battery test device to test a battery charging circuit and logic circuit in a battery low condition. In addition, a battery open signal can be generated to test the battery charging and logic circuit in a battery open condition. Charging currents are detected to determine if currents fall within an acceptable range.
    Type: Grant
    Filed: June 3, 2005
    Date of Patent: June 2, 2009
    Assignee: LSI Corporation
    Inventors: Randall F. Horning, Edde Tin Shek Tang, Del Fafach, Jr.
  • Patent number: 7542884
    Abstract: Networked groups of sensors that detect Chemical, Biological, and Radiological (CBR) threats are being developed to defend cities and military bases. Due to the high cost and maintenance of these sensors, the number of sensors deployed is limited. It is vital for the sensors to be deployed in optimal locations for these sensors to be effectively used to analyze the scope of the threat. A genetic algorithm, along with instantaneous plume prediction capabilities meets these goals. An analyzer's time dependant plumes, upwind danger zone, and sensor capabilities are used to determine the fitness of sensor networks generated by the genetic algorithm.
    Type: Grant
    Filed: April 12, 2006
    Date of Patent: June 2, 2009
    Assignee: The United States of America as represented by the Secretary of the Navy
    Inventors: Jay P Boris, Keith S Obenschain, Gopal Patnaik
  • Publication number: 20090130102
    Abstract: Disclosed herein is the use of three-dimensional structure information to guide the process of modifying antibodies with amino acids from one or more templates or surrogates such that the antigen binding properties of the parent antibody are maintained and the immunogenicity potential is reduced when administered as a therapeutic in humans.
    Type: Application
    Filed: March 21, 2007
    Publication date: May 21, 2009
    Inventors: David T. Weaver, Michael Rynkiewicz
  • Publication number: 20090112543
    Abstract: A material useful as a substitute component for a modified single phase system is selected. The substitute component exhibits a sigma profile that produces a selected property of the modified single phase system having a predetermined desired value. The substitute component is determined by the steps of: mutating the sigma profile of a component of an initial system; computing the value of a selected property of a modified system containing a candidate substitute component having the mutated sigma profile; comparing the value of the selected property of the modified system to the predetermined desired value; accepting or discarding the mutation based upon a predetermined acceptance standard; and repeating the steps for either a predetermined number of times or until the value of the selected property of the modified system meets the predetermined desired value.
    Type: Application
    Filed: October 24, 2008
    Publication date: April 30, 2009
    Applicant: E. I. DuPont de Nemours and Company
    Inventor: STEVEN RAYMOND LUSTIG
  • Publication number: 20090112545
    Abstract: A material useful as a substitute component for a modified single component system is selected. The substitute component is determined by the steps of: mutating the sigma profile of a component of an initial system; computing the value of a selected property of a modified system containing a candidate substitute component having the mutated sigma profile; comparing the value of the selected property of the modified system to a predetermined reference value; accepting or discarding the mutation based upon a predetermined acceptance standard; and repeating the steps for either a predetermined number of times or until the value of the selected property of the modified system meets a predetermined finishing criterion.
    Type: Application
    Filed: October 24, 2008
    Publication date: April 30, 2009
    Applicant: E. I. DUPONT DE NEMOURS AND COMPANY
    Inventor: STEVEN RAYMOND LUSTIG
  • Publication number: 20090112546
    Abstract: A material useful as an operative component to effect the combination of at least a first and a second immiscible phase into a single phase system, dispersion or emulsion is selected.
    Type: Application
    Filed: October 24, 2008
    Publication date: April 30, 2009
    Applicant: E. I. DuPont de Nemours and Company
    Inventor: STEVEN RAYMOND LUSTIG
  • Publication number: 20090112544
    Abstract: A material useful as a substitute component for a modified single phase system is selected. The substitute component exhibits a sigma profile that produces a predetermined selected property. The substitute component is determined by the steps of: mutating the sigma profile of a component of an initial system; computing the value of a selected property of a modified system containing a candidate substitute component having the mutated sigma profile; comparing the value of the selected property of the modified system to the initial value of the selected property; accepting or discarding the mutation based upon a predetermined acceptance standard; and repeating the steps for either a predetermined number of times or until the value of the selected property of the modified system improves over initial value of the selected property.
    Type: Application
    Filed: October 24, 2008
    Publication date: April 30, 2009
    Applicant: E.I. DuPont de Nemours and Company
    Inventor: STEVEN RAYMOND LUSTIG
  • Patent number: 7526415
    Abstract: A method and a corresponding software and a system for processing a charge distribution according to a spreading function and a predefined operation are described.
    Type: Grant
    Filed: June 30, 2005
    Date of Patent: April 28, 2009
    Assignee: D. E. Shaw Research, LLC
    Inventors: Yibing Shan, John Klepeis, Michael Eastwood, Ron Dror, David E. Shaw
  • Publication number: 20090073439
    Abstract: Exemplary apparatus and method can be provided for controlling at least one electro-magnetic radiation. For example, it is possible to rotate and/or translate at least one optical waveguide. At least one of the optical waveguide(s) can receive a first radiation at a first wavelength and transmit the first radiation to at least one sample. Such optical waveguide and/or another optical waveguide may receive a second radiation at a second wavelength that is different from the first wavelength. For example, the second radiation may be produced based on an inelastic scattering of the first radiation. In addition, exemplary apparatus and method can be provided which can also be used to receive data associated with the second radiation, determine at least one characteristic of the at least one sample based on the data, and generate the image and/or the map of a portion of the arterial sample based on the at least one characteristic.
    Type: Application
    Filed: September 15, 2008
    Publication date: March 19, 2009
    Applicant: The General Hospital Corporation
    Inventors: Guillermo J. Tearney, Brett E. Bouma, Jason T. Motz, Joseph A. Gardecki, Alexandra H. Chau
  • Publication number: 20090070085
    Abstract: The present invention performs numerical simulation of surfactant flooding during enhanced oil recovery of a given hydrocarbon reservoir. The present invention utilizes an improved method for determining relative permeability while maintaining physical consistency when the phase behavior varies between different phase Types. This new relative permeability model maintains the physical consistency in the transition from Type II(?) to Type III to Type II(+) systems and vice versa.
    Type: Application
    Filed: September 10, 2007
    Publication date: March 12, 2009
    Inventors: Irene Lee Gullapalli, Mark Chih-Hung
  • Publication number: 20090048814
    Abstract: A system to simulate pyrotechnic shock may include a pulse or signal generator to generate a predetermined signal waveform. A signal conditioning device may be included to condition the predetermined signal waveform to produce a predetermined shock simulation for a shock test. The system may also include a power amplifier to amplify the conditioned predetermined signal waveform to a chosen amplitude to produce a selected level of shock. A shaker system produces the selected level of shock in response to an amplified signal waveform from the power amplifier. A shock measuring device measures a shock imparted to the test specimen, and an output device presents a result of the shock test on the test specimen.
    Type: Application
    Filed: August 15, 2007
    Publication date: February 19, 2009
    Inventors: Chi C. Lee, Michael Alan Hiersche, Chhour M. Thong
  • Patent number: 7482163
    Abstract: The catalytic efficiency of supported catalysts containing metal nanoparticles is strongly related to the chemical softness at the surfaces of such nanoparticles. The chemical softness of a nanoparticle is obtained using results from Density Functional Theory modeling, an extended version of Embedded Atom Method modeling, and continuum modeling based on size and shape of the nanoparticle. A metal nanoparticle of a certain size and shape is first modeled using the extended EAM and EAM parameters that have been validated with results from DFT modeling, to obtain atomic energy densities at each atom location. The chemical softness value at each atom location is then calculated from the atomic energy densities and various parameters that are derived based on results from DFT modeling. The surface chemical softness value is derived from the local chemical softness values based on the geometry and atomistic structure of the metal nanoparticle.
    Type: Grant
    Filed: February 18, 2005
    Date of Patent: January 27, 2009
    Assignee: Nanostellar, Inc.
    Inventors: Cetin Kilic, Jangsuk Hyun, Ligen Wang, Mats Larsson, Juan Cai, Jifei Jia, Xianghong Hao, Jonathan W. Woo
  • Publication number: 20090022732
    Abstract: The teachings relates to the three-dimensional structure of a crystal of a cytochrome protein complexed with a ligand. The three-dimensional structure of four cytochrome P450 2A6-ligand complexes are disclosed. Cytochrome P450 2A6-ligand crystal structures, wherein the ligand is an inhibitor molecule, are useful for providing structural information that may be integrated into drug screening and drug design processes. Thus, the teachings also relate to methods for utilizing a crystal structure of a cytochrome P450 2A6-ligand complex for identifying, designing, selecting, or testing inhibitors of the cytochrome protein. Such inhibitors are useful as therapeutics for the treatment or modulation of i) diseases; ii) disease symptoms; or iii) the effect of other physiological events mediated by the cytochrome.
    Type: Application
    Filed: June 1, 2006
    Publication date: January 22, 2009
    Inventors: Eric F. Johnson, Jason K. Yano
  • Publication number: 20090024376
    Abstract: Finite element methods are unsuitable for a dispersed system. Particle methods suitable for a dispersed system are limited in the particle shapes only a sphere that requires many particles to model a complicated shape especially in 3D. Proposed procedures for a particle method are roughly as follows. 1): Judging the existence of the contact between particles as that between mathematically-smooth closed surfaces representing particle shape and size. 2): Assuming an imaginary contact point and an imaginary contact plane the same as when both closed surfaces are reduced with the same scale to touch at one point. 3): Calculating imaginary contact area and imaginary contact stiffness etc. using the above point and plane. Based on these procedures, particle shapes are not limited but smooth. Therefore, a more complicated shaped problem in a dispersed system can be analyzed with less number of particles. Additionally, combined use with finite elements is capable.
    Type: Application
    Filed: July 18, 2008
    Publication date: January 22, 2009
    Inventors: Akio Hori, Hiromi Kojo
  • Patent number: 7476020
    Abstract: A method, a laboratory device and the use of both are provided for simulating the dynamic temperature behavior of at least one part of a process plant, particularly an industrial reactor. The method provides a temperature profile and/or temperature setpoints at given time intervals for controlling the laboratory device. The temperature profile and/or temperature setpoints are derived from a mathematical model that describes the dynamic temperature behavior of at least one part of the process plant. The temperature profile and/or the temperature setpoints are used by a program for controlling the laboratory device.
    Type: Grant
    Filed: September 12, 2006
    Date of Patent: January 13, 2009
    Assignee: Mettler - Toledo AG
    Inventors: Benoit Zufferey, Francis Stoessel, Urs Groth
  • Publication number: 20080312895
    Abstract: Embodiments of the present invention provide, among other things, methods, apparatus, and systems for tuning a semiempirical process for predicting energy for different molecular configurations. In an example method, an energy value and an energy gradient are determined for each of a plurality of molecular configurations using an accurate method. A functional form of the semiempirical process is optimized using the determined energy values and energy gradients via multiobjective optimization. The functional form relates one or more parameters to energy values and energy gradients.
    Type: Application
    Filed: January 31, 2008
    Publication date: December 18, 2008
    Inventors: Kumara Sastry, Duane D. Johnson, Alexis L. Thompson, Todd J. Martinez, David E. Goldberg
  • Patent number: 7464012
    Abstract: Process simulators, including a novel process simulator that utilizes simplified mathematical correlations to predict the performance of equipment or subsystems in a process unit. The process simulator comprises a process correlation that is a mathematical response model for a discrete process system in a process unit. The process correlation is developed by obtaining operating data over a range of operating conditions of the process unit and regressing the operating data to form the mathematical response model. The process simulator calculates a number of output parameters using a number of input parameters. The process simulator outputs the output parameters so they can be used by operating personnel to evaluate the current operations of the process plant and make operating decisions.
    Type: Grant
    Filed: November 14, 2005
    Date of Patent: December 9, 2008
    Assignee: L'Air Liquide, Societe Anonyme A Directoire et Conseil de Surveillance pour l'Etude et l'Exploitation des Procedes Georges Claude
    Inventors: Jean Gallarda, Franck Wegrzyn, Antoine Hernandez, Frederic Bonne, Jan Cobbaut
  • Publication number: 20080301071
    Abstract: A computer implemented method of particular, although not exclusive application to analysing a plurality of molecules which comprises computing a kernel function for each pair of the plurality of molecules, the kernel function being representative of the number of features present in both molecules of the pairs and using the kernel function in a kernel based learning algorithm to model the relationship between the features and a property of the molecules. The method is also applicable to predicting a numerical value representing a characteristic of a molecule and, more generally, modelling instances of data in a database. A particular, although again not exclusive application, is the prediction of toxicity of a molecule.
    Type: Application
    Filed: September 8, 2006
    Publication date: December 4, 2008
    Applicant: IMPERIAL INNOVATIONS LIMITED
    Inventors: Stephen Howard Muggleton, Huma Mahmood Lodhi, Michael Joseph Ezra Sternberg, Ataollah Amini
  • Patent number: 7454322
    Abstract: Method of modeling the biodegradation of hydrocarbons trapped in an oil reservoir or trap through the action of the bacterial population in an underlying aquifer.
    Type: Grant
    Filed: October 3, 2002
    Date of Patent: November 18, 2008
    Assignee: Institut Francais du Petrole
    Inventors: Bernard Carpentier, Ludovic Martin
  • Publication number: 20080275686
    Abstract: A technique for reducing the number of actions performed as part of a molecular modeling simulation is disclosed. For example, embodiments of the invention may be used to reduce the number of comparisons performed in a simulation of binding affinity between a first molecule (e.g., a protein receptor site) and a second molecule (e.g., a ligand). Because such a simulation is typically performed a very large number of times for even one particular first and second molecule, and is further performed for different combinations of first and second molecules, the effect of reducing the number of comparisons is leveraged and can provide a significant impact on overall simulation performance.
    Type: Application
    Filed: May 1, 2007
    Publication date: November 6, 2008
    Inventors: Timothy John Mullins, Roy Glenn Musselman, Yuan-Ping Pang, Kurt Walter Pinnow, Brian Paul Wallenfelt
  • Publication number: 20080275685
    Abstract: Embodiments of the invention provide a technique for improving the efficiency of a molecular modeling simulation. In one embodiment, the simulation may parse a kd-tree representing a receptor atom to identify atoms of the receptor within a specified distance of a target point. The target point may represent the center of a spherical envelope enclosing atoms of a ligand atom. A miss-accumulation vector may be used to accumulate a miss distance representing the minimum distance between a target point and a given node of the kd-tree. Thus, although the search algorithm may only evaluate the distance between the target point and a splitting dimension at each node of the kd-tree, the miss-accumulation vector may be used to account for distances over multiple dimensions.
    Type: Application
    Filed: May 1, 2007
    Publication date: November 6, 2008
    Inventors: Thomas Michael Gooding, Kurt Walter Pinnow, Brian Paul Wallenfelt
  • Patent number: 7433811
    Abstract: 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 in soft lithography as embodiments of the invention can quickly create a master for use in soft lithography. In an embodiment of the invention, electrochemical etching of silicon, such as a silicon wafer, for example, is conducted while at least a portion of the silicon surface is exposed to an optical pattern. The etching creates porous silicon in the substrate, and removal of the porous silicon layer leaves a three-dimensional structure correlating to the optical pattern.
    Type: Grant
    Filed: May 4, 2004
    Date of Patent: October 7, 2008
    Assignee: The Regents of the University of California
    Inventors: Jun Gao, Michael J. Sailor, Sangeeta Bhatia, Christopher Flaim
  • Publication number: 20080243460
    Abstract: A method of precursor selection for thin film deposition is provided, that includes a group of precursors, using a rule-set for selecting one or more candidate precursors for thermal stability, high growth rate, and low contamination. Candidate geometries and constituent geometries are simulated and optimized, and bond strengths of the candidates and constituents are determined. The rule-set is based on bond strength that compares molecule and constituent energies between a set of bond strengths within a candidate ligand or between a metal atom and one ligand. The rule-set requires metal atom-ligand bonds are between 0.2 and 3 eV, metal atom-ligand bond strengths are less than metal atom-ligand bond strengths of other candidates. The metal atom-ligand bond strength is >T?S, where T is a reaction temperature and ?S is the reaction entropy change and the bond within a ligand, where (ligand bond)>(metal atom and ligand bond).
    Type: Application
    Filed: February 14, 2008
    Publication date: October 2, 2008
    Inventors: Timothy P. Holme, Friedrick B. Prinz, Masayuki Sugawara
  • Patent number: 7429727
    Abstract: 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 dissociation spectrum data and determines a reference mass of one of the fragments where at least one of the molecular subunits in the fragment is unknown. The technology also selects a candidate parent ion description from a database of molecule descriptions where a computed ion mass of the candidate parent ion description matches the reference mass and scores the candidate parent ion description.
    Type: Grant
    Filed: December 13, 2005
    Date of Patent: September 30, 2008
    Inventor: Marshall W. Bern
  • Publication number: 20080234996
    Abstract: A one-dimensional structural description of a ligand molecule can be annotated to include, for one or more atoms, information from a force field database. The information can be provided by an Assisted Model Building and Energy Refinement parameter list or a similar source. The annotation can be carried out using one or more intermediate structural description formats and can include identifying one or more fragment types that make up the ligand molecule.
    Type: Application
    Filed: October 9, 2007
    Publication date: September 25, 2008
    Applicant: Infosys Technologies Ltd. and Indian Institute of Science,Bangalore
    Inventors: Anirban Ghosh, Nagasuma Chandra, Kala Balasubramanian
  • Patent number: 7411185
    Abstract: 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 further downstream therefrom into which ions are introduced for mass separation. A partition wall separating the atmospheric pressure ionization chamber from the intermediate evacuation chamber includes a small orifice having a diameter corresponding to an internal channel diameter of the capillary tube. The capillary tube is detachably installed on the partition wall so that an outlet end of the capillary tube abuts on the small orifice. The internal channel of the capillary tube is in communication with the small orifice. The capillary tube can be installed and removed from the system without breaching the vacuum.
    Type: Grant
    Filed: November 28, 2005
    Date of Patent: August 12, 2008
    Assignee: Shimadzu Corporation
    Inventor: Hiroaki Waki
  • Patent number: 7412362
    Abstract: 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 terrain and calculate river borders. The systems and methods then calculate a surface structure for the river between the borders and map texture coordinates to the surface structure. The systems and methods apply textures at the texture coordinates to provide an animated, view-dependent representation of wave geometries for the modeled water surface including reflection, refraction, and Fresnel effects.
    Type: Grant
    Filed: May 18, 2005
    Date of Patent: August 12, 2008
    Assignee: Microsoft Corporation
    Inventors: Yaohua Hu, Chen Li, Baining Guo, Bruno Silva, Alex Pfaffe, Xin Tong, Gang Chen, Hongbo Jiang
  • Publication number: 20080171279
    Abstract: A method of predicting a Lewis acid-base relative humidity (RH) ratio in a two-component developer comprised of at least a toner and a carrier including selecting a candidate toner, selecting a candidate carrier, and determining the Lewis acid and Lewis base constants for the candidate toner and candidate carrier. In addition, calculating the Lewis acid-base RH ratio wherein the calculated Lewis acid-base RH ratio is related to charge RH ratio.
    Type: Application
    Filed: January 17, 2007
    Publication date: July 17, 2008
    Applicant: XEROX CORPORATION
    Inventors: Richard P.N. VEREGIN, Maria N.V. MCDOUGALL, Michael S. HAWKINS, Cuong VONG, Vladislav SKOROKHOD
  • Publication number: 20080172216
    Abstract: A forward synthetic method is described that utilizes recursive application of established organic chemical reactions to derive more complex synthons from available reagents than are available from the reagent synthons themselves. The product of each reaction serves as the starting point for further reactions thereby permitting the generation of multiple complex molecular structures. This synthon generation procedure typically yields 20 ? 30 new structures within the limits of easily accessible syntheses based upon each starting reagent. More complex syntheses yield even more structures. The generated synthons are characterized with a molecular structural descriptor possessing a neighborhood property and can be further characterized with features. The synthons are searched for three dimensional shape and feature similarity to molecular fragments derived from query molecules, typically pharmacological molecules of interest.
    Type: Application
    Filed: March 26, 2007
    Publication date: July 17, 2008
    Inventors: Richard D. Cramer, Robert Jilek