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    • 11. 发明专利
    • Program, and calculation method using same
    • 程序和计算方法
    • JP2005050321A
    • 2005-02-24
    • JP2004198886
    • 2004-07-06
    • Toray Ind Inc東レ株式会社
    • KAWAKAMI TOMOKAZU
    • C07B61/00G06F19/00
    • PROBLEM TO BE SOLVED: To provide a highly accurate and efficient calculation method in calculating a diffusion coefficient of protons in a macromolecule. SOLUTION: This program comprises: a procedure for storing information concerned with sorts, coordinates, coupling information, potential parameter types, charge and mass of atoms in a memory; a 1st registration procedure for registering the numbers of atoms in a pair of atoms in a table; a 2nd registration means for registering the number of a proton and that of a water molecule in the table; a 3rd registration procedure for registering a coupling pattern of protons and water in the table; a 1st calculation procedure for calculating classic interaction applied among atoms; a 2nd calculation procedure for calculating semi-quantum-like interaction; a 3rd calculation means for updating the coordinates of all atoms from the results of the 1st and 2nd calculation procedures; a 4th calculation procedure for distinguishing a proton from hydrogens in a water molecule and determining the coordinates of the proton; and a 5th calculation procedure for calculating a diffusion coefficient. COPYRIGHT: (C)2005,JPO&NCIPI
    • 要解决的问题:为了在计算大分子中质子的扩散系数时提供高精度和高效的计算方法。 解决方案:该程序包括:存储与存储器中的种类,坐标,耦合信息,潜在参数类型,原子的电荷和质量有关的信息的过程; 用于记录表中一对原子中的原子数的第一注册步骤; 用于在表中记录质子数和水分子数的第二登记装置; 用于在表中注册质子和水的耦合图案的第三注册程序; 用于计算原子之间应用的经典相互作用的第一计算程序; 计算半量子样相互作用的第二计算程序; 第三计算装置,用于从第一和第二计算程序的结果更新所有原子的坐标; 用于区分水分子中的质子和氢的第四计算步骤,并确定质子的坐标; 以及用于计算扩散系数的第五计算步骤。 版权所有(C)2005,JPO&NCIPI
    • 13. 发明专利
    • Polymer electrolyte membrane
    • 聚合物电解质膜
    • JP2006049303A
    • 2006-02-16
    • JP2005195840
    • 2005-07-05
    • Toray Ind Inc東レ株式会社
    • KAWAKAMI TOMOKAZUIZUHARA DAISUKESHIMOYAMA NAOKI
    • H01M8/02C08J5/22C08L101/00H01B1/06H01M8/10
    • Y02E60/523
    • PROBLEM TO BE SOLVED: To provide a polymer electrolyte membrane having water resistance, methanol resistance, high proton conductivity and low methanol permeability.
      SOLUTION: This electrolyte membrane is formed of a sulfonated proton-conducting polymer. In the electrolyte membrane, water-absorbing membrane sulfonate group volume density of the proton-conducting polymer, defined by mathematical Equation (1), is 1.45-6.0 mmol/cm
      3 . The mathematical Equation (1): (water-absorbing membrane sulfonate group volume density)=(absolute dry membrane sulfonate group volume density)/{1+(water absorption coefficient)/100×(absolute dry membrane density)}. In the mathematical Equation (1), absolute dry membrane sulfonate group weight density, the absolute dry membrane sulfonate group volume density and the water absorption coefficient are defined by mathematical Equations (2)-(4), respectively. The mathematical Equation (2): (absolute dry membrane sulfonate group weight density)=(number of moles of sulfonate group)/(absolute dry membrane weight). The mathematical Equation (3): (absolute dry membrane sulfonate group volume density)=(absolute dry membrane sulfonate group weight density)×(absolute dry membrane density). The mathematical Equation (4): (water absorption coefficient)=(water weight in membrane)/(absolute dry membrane weight)×100.
      COPYRIGHT: (C)2006,JPO&NCIPI
    • 要解决的问题:提供具有耐水性,耐甲醇性,高质子传导性和低甲醇透过性的高分子电解质膜。 解决方案:该电解质膜由磺化质子传导性聚合物形成。 在电解质膜中,由数学式(1)定义的质子传导性聚合物的吸水膜磺酸盐体积密度为1.45〜6.0mmol / cm 3。 数学式(1):(吸水膜磺酸盐体积密度)=(绝对干膜磺酸盐体积密度)/ä1+(吸水系数)/ 100×(绝对干膜密度)}。 在数学方程(1)中,绝对干膜磺酸盐组重量密度,绝对干膜磺酸盐体积密度和吸水系数分别由数学方程(2) - (4)定义。 数学式(2):(绝对干膜磺酸盐基重量密度)=(磺酸盐基的摩尔数)/(绝对干膜重量)。 数学式(3):(绝对干膜磺酸盐基体积密度)=(绝对干膜磺酸盐基重量密度)×(绝对干膜密度)。 数学式(4):(吸水系数)=(膜中的水重量)/(绝对干膜重量)×100。 版权所有(C)2006,JPO&NCIPI