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1. 发明专利

JP2011123874A Method of simulating low molecule in macromolecule 审中-公开
标题翻译：在大分子中模拟低分子的方法
公开(公告)号：JP2011123874A
公开(公告)日：2011-06-23
申请号：JP2010241729
申请日：2010-10-28
申请人： Toray Ind Inc , 東レ株式会社
发明人： KAWAKAMI TOMOKAZU , SHIGEMOTO ISAMU
IPC分类号： G06F19/00 , C08J3/20 , C08L101/00
摘要： PROBLEM TO BE SOLVED: To improve the kinetic property of low molecules in macromolecules for molecular dynamic simulations, to calculate the locations of low molecules in macromolecules and the average value and distribution of intermolecular interaction energies in a practical calculation time and with statistical-mechanically reliable accuracy. SOLUTION: This method at least includes steps of: (1) storing an atom's coordinate, coupling information, potential parameter type, charge, mass, conditions for increasing or decreasing a scale value, output conditions, and the initial value of the scale value in memory; (2) calculating intramolecular interaction energy, intermolecular interaction energy, intramolecular force, and intermolecular force; (3) either increasing or decreasing the scale value and providing or stopping an output; (4) reducing a scale value λ ij to a value of less than 1 where (i) and (j) are a combination of an atom in a macromolecule and an atom in a low molecule, or (5) increasing the value up to 1; (6) outputting the atom's coordinate and the intermolecular interaction energy; (7) and updating the atom's coordinate and speed. Steps (2 to 7) are repeatedly performed until a specified number of times is reached. COPYRIGHT: (C)2011,JPO&INPIT
摘要翻译：要解决的问题：为了提高分子动力学模拟中大分子中低分子的动力学性质，计算大分子中低分子的位置以及实际计算时间内分子间相互作用能的平均值和分布，统计学机械可靠的精度。解决方案：该方法至少包括以下步骤：（1）存储原子坐标，耦合信息，潜在参数类型，电荷，质量，增加或减小比例值的条件，输出条件和初始值记忆中的尺度值（2）计算分子间相互作用能，分子间相互作用能，分子内力和分子间力; （3）增加或减小比例值，提供或停止输出; （4）将尺度值λ ij 降低到小于1的值，其中（i）和（j）是高分子中的原子和低分子中的原子的组合，或（ 5）将值增加到1; （6）输出原子的坐标和分子间的相互作用能; （7）并更新原子的坐标和速度。重复执行步骤（2至7），直到达到指定次数。版权所有（C）2011，JPO＆INPIT

2. 发明专利

JP2007149651A Electrolyte film and method of manufacturing same, and its application 审中-公开
标题翻译：电解质膜及其制造方法及其应用
公开(公告)号：JP2007149651A
公开(公告)日：2007-06-14
申请号：JP2006288329
申请日：2006-10-24
申请人： Toray Ind Inc , 東レ株式会社
发明人： ADACHI MASAYA , KAWAKAMI TOMOKAZU , KIDAI MASAYUKI , NAKAMURA MASATAKA
IPC分类号： H01M8/02 , C08J5/22 , H01B1/06 , H01B13/00 , H01M8/10
CPC分类号： Y02P70/56
摘要： PROBLEM TO BE SOLVED: To provide an electrolyte film with a low fuel crossover and a small humidity dependency of ionic conductivity, and to provide a film electrode composite and a fuel cell quickly rising from a fuel depletion state to generate by supplying fuel and capable of attaining high output even in a state of high temperature and low humidification. SOLUTION: The electrolyte film 3 contains an acidic group AH with a PKa value between -17.0 and 5.0 and a water alternative group B with a PKb value between -6.0 and 4.0. The manufacturing method for the electrolyte film comprises a process impregnating or filling a material containing the water alternative group B and/or a material containing a water alternative group B precursor and/or a material containing the acidic group AH and/or a material containing an acidic group AH precursor in the electrolyte film comprising the acidic group AH and/or the water alternative group B. COPYRIGHT: (C)2007,JPO&INPIT
摘要翻译：要解决的问题：提供具有低燃料分选和离子电导率的小湿度依赖性的电解质膜，并且提供薄膜电极复合材料和燃料电池，其从燃料消耗状态快速上升以通过供应燃料产生并且即使在高温和低加湿的状态下也能够获得高输出。解决方案：电解质膜3含有PKa值在-17.0和5.0之间的酸性基团AH和PKb值在-6.0和4.0之间的水替代物B。电解质膜的制造方法包括浸渍或填充含有水替代基团B的材料和/或含有水替代基团B前体和/或含有酸性基团AH的材料的材料和/或含有包含酸性基团AH和/或水替代组B的电解质膜中的酸性基团AH前体。（C）2007，JPO＆INPIT

3. 发明专利

JP2010165616A Method of manufacturing polymer electrolyte membrane 有权
标题翻译：制备聚合物电解质膜的方法
公开(公告)号：JP2010165616A
公开(公告)日：2010-07-29
申请号：JP2009008552
申请日：2009-01-19
申请人： Toray Ind Inc , 東レ株式会社
发明人： TOMOKUNI MAYUMI , ADACHI MASAYA , KIDAI MASAYUKI , KAWAKAMI TOMOKAZU
IPC分类号： H01M8/02 , C08J5/22 , H01B13/00 , H01M8/10
CPC分类号： Y02P70/56
摘要： PROBLEM TO BE SOLVED: To provide a polymer electrolyte membrane of high quality and high durability with power generating performance improved in low humidity by restraining agglomeration of ionic group metal salt and making isolated metal salt or the like soluble to a solvent, in a manufacturing process of the polymer electrolyte membrane containing ionic group metal salt. SOLUTION: The method of manufacturing the polymer electrolyte membrane including a casting application process, a drying process and an acid treatment process of polymer electrolyte solution containing metal salt of an ionic group in this order, further consists of (1) a process of adding glycol and/or a circular metal scavenger to polymer electrolyte solution before the casting application process, and (2) a process of removing the glycol and/or the circular metal scavenger after the drying process. COPYRIGHT: (C)2010,JPO&INPIT
摘要翻译：要解决的问题：通过抑制离子基金属盐的聚集并使可溶于溶剂的分离的金属盐等能够提供高质量和高耐久性的高发电性能，在低湿度下改善发电性能，含有离子性金属盐的高分子电解质膜的制造方法。解决方案：包括依次包含离子基团的金属盐的聚合物电解质溶液的浇铸施加工艺，干燥工艺和酸处理工艺的制造方法还包括（1）在浇铸施工过程之前向聚合物电解质溶液中加入二醇和/或环状金属清除剂，和（2）在干燥过程之后除去二醇和/或环状金属清除剂的方法。版权所有（C）2010，JPO＆INPIT

4. 发明专利

JP2009034030A Method and apparatus for producing lactic acid 有权
标题翻译：用于生产乳酸的方法和装置
公开(公告)号：JP2009034030A
公开(公告)日：2009-02-19
申请号：JP2007200439
申请日：2007-08-01
申请人： Toray Ind Inc , 東レ株式会社
发明人： MINEGISHI SHINICHI , SAWAI KENJI , KAWAKAMI TOMOKAZU , ITOU TSUGUHITO , ITO MASATERU , SAWAI HIDEKI , YAMADA MASANARI
IPC分类号： C12P7/56 , B01D61/02 , B01D61/58 , B01D71/56 , C12M1/12
摘要： PROBLEM TO BE SOLVED: To provide a method for producing lactic acid by removing a calcium component and sulfuric acid in a lactic acid solution originated from microorganism culture. SOLUTION: The method for producing the lactic acid includes removing the calcium component and the sulfuric acid by separating the calcium component and the sulfuric acid in the lactic acid solution originated from the microorganism culture by a nanofiltration membrane. COPYRIGHT: (C)2009,JPO&INPIT
摘要翻译：待解决的问题：提供通过从源自微生物培养物的乳酸溶液中除去钙成分和硫酸来生产乳酸的方法。解决方案：乳酸的制造方法包括通过用纳滤膜分离源自微生物培养物的乳酸溶液中的钙成分和硫酸来除去钙成分和硫酸。版权所有（C）2009，JPO＆INPIT

5. 发明专利

JP2005158724A Polymer electrolyte membrane 有权
标题翻译：聚合物电解质膜
公开(公告)号：JP2005158724A
公开(公告)日：2005-06-16
申请号：JP2004320703
申请日：2004-11-04
申请人： Toray Ind Inc , 東レ株式会社
发明人： KAWAKAMI TOMOKAZU , IZUHARA DAISUKE , SHIMOYAMA NAOKI
IPC分类号： C08J5/22 , H01B1/06 , H01M8/02 , H01M8/10
CPC分类号： Y02E60/523
摘要： PROBLEM TO BE SOLVED: To provide a polymer electrolyte membrane being low in a cost and high in proton conductivity and also having sufficient water resistance and heat resistance.
SOLUTION: The electrolyte membrane is a sulfonated ion conductive polymer electrolyte membrane. A sulfonic group density is set to not less than 3.29 mmol/cm
3 and not higher than 3.75 mmol/cm
3 on the volume basis, or set to not less than 2.53 mmol/g and not higher than 2.89 mmol/g on the weight basis, and also a solubility parameter is set to not smaller than 9.00 and not larger than 12.18.
COPYRIGHT: (C)2005,JPO&NCIPI
摘要翻译：要解决的问题：提供一种成本低且质子传导性高并且还具有足够的耐水性和耐热性的聚合物电解质膜。解决方案：电解质膜是磺化离子导电聚合物电解质膜。将磺酸基密度设定为不小于3.29mmol / cm 3，而不高于3.75mmol / cm 3 / SP>，或设定为不小于2.53 mmol / g，重量为2.89mmol / g以上，溶解度参数设定为不小于9.00且不大于12.18。版权所有（C）2005，JPO＆NCIPI

6. 发明专利

JP2014028933A Method for producing cyclic polyphenylene ether ether ketone composition 审中-公开
标题翻译：生产环状聚苯醚醚酮组合物的方法
公开(公告)号：JP2014028933A
公开(公告)日：2014-02-13
申请号：JP2013129198
申请日：2013-06-20
申请人： Toray Ind Inc , 東レ株式会社
发明人： KITAHATA MASAHIRO , KAWAKAMI TOMOKAZU , SHIGEMOTO ISAMU , YAMAUCHI KOJI , YAMASHITA KOHEI
IPC分类号： C08G65/40
摘要： PROBLEM TO BE SOLVED: To provide a method with which it is possible to economically produce, in a short amount of time and with good efficiency, an industrially useful cyclic polyphenylene ether ether ketone composition.SOLUTION: A cyclic polyphenylene ether ether ketone composition is obtained at high yields, by heating and reacting of a mixture at least including a dihalogenated aromatic ketone compound, a dihydroxy aromatic compound, a base, and an organic solvent having a dielectric constant of 27.5 or more and 31 or less.
摘要翻译：要解决的问题：提供可在短时间内以高效率经济地生产工业上有用的环状聚苯醚醚酮组合物的方法。溶液：获得环状聚苯醚醚酮组合物通过加热和反应至少包括二卤代芳族酮化合物，二羟基芳族化合物，碱和介电常数为27.5以上且31以下的有机溶剂的混合物，以高收率。

7. 发明专利

JP2011096241A Method for determining parameter for charge equilibration method 审中-公开
标题翻译：用于确定充电均衡方法参数的方法
公开(公告)号：JP2011096241A
公开(公告)日：2011-05-12
申请号：JP2010204043
申请日：2010-09-13
申请人： Toray Ind Inc , 東レ株式会社
发明人： KAWAKAMI TOMOKAZU , SHIGEMOTO ISAMU
IPC分类号： G06F19/00
摘要： PROBLEM TO BE SOLVED: To provide easy and versatile determination of a parameter for charge equilibration method in molecular simulation. SOLUTION: The method includes: S1, inputting a molecular initial structure; S2, calculating point charge of each atom and outputting an optimized structure and the point charge; S3, calculating a point charge of each atom by application of a uniform minute electric field, and outputting an optimized structure and the point charge; S4, storing electro-negativity, initial value of hardness, the optimized structures and point charges obtained in S2 and S3, and the direction and magnitude of the minute electric field to a memory; S5, storing a point charge of each atom by charge equilibration method using the electro-negativity, the hardness and the optimized structures; S6, storing point charge of each atom obtained by charge equilibration method using the electro-negativity, the hardness, the optimized structures and the direction and magnitude of the uniform minute electric field; S7, comparing the point charges obtained by quantum-chemical calculation and the charge equilibration method, and storing a residual error thereof; S8, determining a convergence of residual error; S9, adjusting the values of electro-negativity and hardness to reduce the residual error, and storing the adjusted values; and S10, outputting the values of electro-negativity and hardness, and S5-9 are repeated until the residual error is converged. COPYRIGHT: (C)2011,JPO&INPIT
摘要翻译：要解决的问题：为了在分子模拟中提供电荷平衡方法的参数的简单且通用的确定。解决方案：该方法包括：S1，输入分子初始结构; S2，计算每个原子的点电荷并输出优化的结构和点电荷; S3，通过施加均匀的微小电场计算每个原子的点电荷，并输出优化的结构和点电荷; S4，存储电负性，硬度初始值，S2和S3中获得的优化结构和点电荷以及微电场到存储器的方向和大小; S5，使用电负性，硬度和优化结构，通过电荷平衡方法存储每个原子的点电荷; S6，通过电荷平衡法获得的每个原子的存储点电荷使用均匀微电场的电负性，硬度，优化结构以及方向和幅度; S7，比较通过量子化学计算获得的点电荷和电荷平衡方法，并存储其残留误差; S8，确定残差的收敛; S9，调整电负性和硬度值以减少残余误差，并存储调整值; S10，输出电负性和硬度值，并重复S5-9直到残差误差收敛。版权所有（C）2011，JPO＆INPIT

8. 发明专利

JP2009080803A Affinity calculating method 审中-公开
标题翻译： AFFINITY计算方法
公开(公告)号：JP2009080803A
公开(公告)日：2009-04-16
申请号：JP2008221066
申请日：2008-08-29
申请人： Toray Ind Inc , 東レ株式会社
发明人： OKUMURA HIROTO , KAWAKAMI TOMOKAZU , SHIGEMOTO ISAMU
IPC分类号： G06F19/00
摘要： PROBLEM TO BE SOLVED: To provide a method for calculating an affinity between a molecular aggregate and solute molecules at high speed. SOLUTION: Simulation for calculating an affinity between the molecular aggregate and the solute molecule comprises the steps for: storing initial coordinate data of the molecular aggregate in a computer; executing a calculation of the initial coordinate data of the molecular aggregate and outputting at least one snapshot; inserting the solute molecule in a random initial position about at least one selected snapshot; calculating a potential energy difference when the solute molecule is located at the initial position; storing the potential energy difference in the computer; changing the positions of the solute molecules; calculating a potential energy difference of the solute molecules; calculating ΔV; determining the changed position of the solute molecule; storing the position in the computer; calculating a chemical potential; and outputting the value of the chemical potential. COPYRIGHT: (C)2009,JPO&INPIT
摘要翻译：要解决的问题：提供一种用于计算高分子聚集体和溶质分子之间的亲和力的方法。解决方案：用于计算分子聚集体和溶质分子之间的亲和力的模拟包括以下步骤：将分子聚集体的初始坐标数据存储在计算机中; 执行分子聚合体的初始坐标数据的计算并输出至少一个快照; 将溶质分子插入到关于至少一个所选快照的随机初始位置; 当溶质分子位于初始位置时计算势能差; 将潜在的能量差存储在计算机中; 改变溶质分子的位置; 计算溶质分子的势能差; 计算ΔV; 确定溶质分子的改变位置; 将位置存储在计算机中; 计算化学势; 并输出化学势的值。版权所有（C）2009，JPO＆INPIT

9. 发明专利

JP2007149075A Point-charge determination method for coarse-graining molecule simulation 审中-公开
标题翻译：用于粗粒化分子模拟的点费用确定方法
公开(公告)号：JP2007149075A
公开(公告)日：2007-06-14
申请号：JP2006292293
申请日：2006-10-27
申请人： Toray Ind Inc , 東レ株式会社
发明人： SHIGEMOTO ISAMU , KAWAKAMI TOMOKAZU
IPC分类号： G06F17/50 , G06F19/00
摘要： PROBLEM TO BE SOLVED: To provide a point-charge determination method for a coarse-graining molecule simulation by which a molecule simulation can be executed speedily and highly precisely by using a coarse-graining model. SOLUTION: This point-charge determination method comprises: an electrostatic potential determination step 2 of calculating spatial distribution of electrostatic potential on the Van der Waals surface by quantization chemical calculation; a coarse-graining step 3 of reducing units constituting molecules or molecular aggregate by making two or more atom consisting the molecules or molecular aggregates into roughly visualized particles; an approximate electrostatic potential calculation step 5 of calculating the spatial distribution of the electrostatic potential from coordinates of the roughly visualized particles and the point-charge; a residual calculation step 6 of calculating residual by comparing the electrostatic potential by quantization chemistry with the approximate electrostatic potential by the point-charge and an electric charge optimization step 7 for determining convergence of the residual and adjusting a value of the point-charge so that the residual is reduced. COPYRIGHT: (C)2007,JPO&INPIT
摘要翻译：要解决的问题：为了提供一种粗粒化分子模拟的点电荷测定方法，通过该粗粒化分子模拟可以通过使用粗粒化模型快速高精度地执行分子模拟。该点电荷确定方法包括：通过量化化学计算计算范德华表面上的静电电位的空间分布的静电电位确定步骤2; 通过将由分子或分子聚集体组成的两个或更多个原子分成大致可视化的颗粒，构成分子或分子聚集体的还原单元的粗粒化步骤3; 近似静电电位计算步骤5，用于从粗略可视化粒子和点电荷的坐标计算静电电位的空间分布; 计算残差的残差计算步骤6，通过将量子化学中的静电电位与通过点电荷的近似静电电位进行比较来计算残差;以及电荷优化步骤7，用于确定残差的收敛并调整点电荷的值，使得剩余量减少。版权所有（C）2007，JPO＆INPIT

10. 发明专利

JP2005330476A Polymerization catalyst for polyester 审中-公开
标题翻译：聚酯聚合催化剂
公开(公告)号：JP2005330476A
公开(公告)日：2005-12-02
申请号：JP2005120649
申请日：2005-04-19
申请人： Toray Ind Inc , 東レ株式会社
发明人： OTSUZUMI HIROSHI , SHIGEMOTO ISAMU , KAWAKAMI TOMOKAZU
IPC分类号： C08G63/82
摘要： PROBLEM TO BE SOLVED: To make it possible to obtain a polyester having a good color tone, and to solve problems caused by an antimony compound when it is used as a catalyst.
SOLUTION: A polymerization catalyst for the polyester comprises a metal complex compound which is used as the catalyst in a polycondensation process of polyester synthesis reaction and has an organic ligand, wherein the complex compound has a molecular volume of not less than 0.2 nm
3 and not more than 0.4 nm
3 which is obtained by calculating a stable molecular structure of the compound according to a molecular orbital procedure based on its structural formula.
COPYRIGHT: (C)2006,JPO&NCIPI

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