Abstract: A lithium-ion secondary battery includes a positive electrode, a negative electrode, and an electrolytic solution. The electrolytic solution includes a solvent, an electrolyte salt, and an aminoanthraquinone polymer compound. The aminoanthraquinone polymer compound includes a divalent maleic anhydride part and a divalent aminoanthraquinone derivative part.

Abstract: A computerized simulation method for evaluating dispersion of fillers in a high polymer material includes a step of defining a filler model comprising at least one particle, a step of defining a polymer model comprising a plurality of particles each having a first potential with respect to the particle of the filler model, a step of performing a molecular dynamics calculation of the filler model and the polymer model placed in a predetermined virtual space on the computer, and a step of observing the dispersion of the filler model from data obtained in the molecular dynamics calculation. The polymer model further includes at least one modified basal particle having a second potential with respect to the particle of the filler model, and the second potential differs from the first potential.

Abstract: A method for calculating an interaction potential between filler particles in a polymeric material by using a computer is disclosed. The method comprises: arranging filler models and polymer models in a virtual space; calculating a free energy in the virtual space based on a mean field theory; obtaining parameters of the Lennard-Jones potential by approximating the free energy to the Lennard-Jones potential.

Abstract: A simulation method for a macromolecular material comprises: a first calculation process for computing a Rouse parameter of a coarse-grained model; a second calculation process for computing a Rouse parameter of the a all-atom model; and a convert process for converting a unit system employed in a molecular dynamics calculation made by the use of the coarse-grained model into a unit system employed in the macromolecular chain, based on the Rouse parameter of the coarse-grained model and the Rouse parameter of the all-atom model.

Abstract: A computer simulation method for a macromolecular material and filler is disclosed, wherein a polymer model of a macromolecular chain of the macromolecular material and a filler model of the filler are defined; and a molecular dynamics calculation is performed using the filler model and the polymer models disposed in a space in order to compute the thickness of an interface layer between the filler and the macromolecular material. To compute the thickness, the space is partitioned into domains bounded by boundary surfaces; relaxation moduli of the domains are computed; and based on a variation of the relaxation moduli of the domains, the thickness of the interface layer is computed.

Abstract: A computerized simulation method for evaluating the dispersion of fillers in a high polymer material is disclosed. The method comprises: a simulation step in which, using filler models and polymer models placed in a predetermined virtual space, a molecular dynamics calculation is performed; and an evaluation step in which, from results of the simulation step, the dispersion of the filler models is evaluated. The evaluation step includes a step of computing a mean-square displacement of most influential particles for which a cutoff distance largest in the filler particle is defined. Thereby, the dispersion can be evaluated certainly at short times.

Abstract: A computer-implemented method for simulating a polymer material comprising a polymer, a filler and a modifying agent for increasing the affinity of the polymer to the filler is disclosed. In order to make a relaxation calculation of filler models and modified polymer models in a short period of time, a pair of filler models are defined by a pair of parallelly-opposed wall surfaces of a virtual space in which the modified polymer models are disposed, and a molecular dynamics calculation is performed.

Abstract: A computer-implemented method for simulating a polymer material comprising a polymer, a filler and a modifying agent for increasing the affinity of the polymer to the filler is disclosed. A pair of filler models are defined by a pair of parallelly-opposed wall surfaces of a virtual space in which the modified polymer models are disposed, and a molecular dynamics calculation is performed. In order to evaluate the affinity, the number of the particles of the modified polymer models 2 moved into and staying in a nearby-filler area is counted at constant time steps, and the variation of the counted numbers is smoothened by averaging every two or more successive counted numbers.

Abstract: A catalyst composition of excellent silicon-resistant performance, and a catalyst containing the catalyst composition are provided. The catalyst composition is one for purifying an exhaust gas containing an organic compound, the catalyst composition comprising at least one inorganic oxide (component 1) selected from the group consisting of alumina, zirconia, titania, silica, ceria, and ceria-zirconia, each having a noble metal supported thereon; ? zeolite (component 2) having supported thereon at least one metal selected from the group consisting of Fe, Cu, Co and Ni; and a Pt—Fe composite oxide (component 3).

Abstract: A computer-implemented simulation method for estimating the dispersion of filler contained in a high-polymer material is disclosed. Filler models numerically modeling the filler are each made up of F-particles. Polymer models numerically modeling the high-polymer material are each made up of P-particles. In a simulation process, a molecular dynamics calculation is performed using the filler models 3 and polymer models 5 disposed in a virtual space. The simulation process includes a process for binding bonding-target P-particles selected from the P-particles with bonding-target F-particles selected from the F-particles. The number of the bonding-target P-particle(s) to be bound with each bonding-target F-particle is limited not to exceed a predetermined upper limit value in order to perform the molecular dynamics calculation stably.

Abstract: A computerized simulation method for evaluating dispersion of fillers in a high polymer material is disclosed, wherein the simulation step includes a link step in which filler particles which are approached to less than a predetermined distance to polymer particles, are linked to the polymer particles. The filler particles constituting each filler model are a single center filler particle and at least four surface filler particles of which centers are positioned on a spherical surface of which center coincides with the center of the center filler particle. Between the center filler particle and the surface filler particles and also between the surface filler particles, equilibrium lengths are respectively defined. The polymer particles can be linked to only the surface filler particles.

Abstract: A computerized method for simulating dispersion of fillers in a high polymer material comprises: a simulation step in which filler models and polymer models are disposed in a predetermined virtual space and a molecular dynamics calculation is made thereon; and an outputting step in which the dispersion state of the filler models is output based on results of the simulation step, wherein the filler model represents a plurality of filler particles one of which is defined as a most influential particle for which a largest cutoff distance is defined, and the outputting step includes a rendering step in which, as regards the filler models in the virtual space, only the most influential particles are rendered.

Abstract: A method for calculating an interaction potential between filler particles in a polymeric material by using a computer is disclosed. The method comprises: arranging filler models and polymer models in a virtual space; calculating a free energy in the virtual space based on a mean field theory; obtaining parameters of the Lennard-Jones potential by approximating the free energy to the Lennard-Jones potential.

Abstract: A purification catalyst which prevents contamination within a reflow furnace, including flux components, while suppressing the generation of CO is provided. A purification catalyst for a reflow furnace gas, having one or two of zeolite and silica-alumina as an active ingredient.

Abstract: A simulation method for a macromolecular material comprises: a first calculation process for computing a Rouse parameter of a coarse-grained model; a second calculation process for computing a Rouse parameter of the a all-atom model; and a convert process for converting a unit system employed in a molecular dynamics calculation made by the use of the coarse-grained model into a unit system employed in the macromolecular chain, based on the Rouse parameter of the coarse-grained model and the Rouse parameter of the all-atom model.

Abstract: A computer simulation method for a macromolecular material and filler is disclosed, wherein a polymer model of a macromolecular chain of the macromolecular material and a filler model of the filler are defined; and a molecular dynamics calculation is performed using the filler model and the polymer models disposed in a space in order to compute the thickness of an interface layer between the filler and the macromolecular material. To compute the thickness, the space is partitioned into domains bounded by boundary surfaces; relaxation moduli of the domains are computed; and based on a variation of the relaxation moduli of the domains, the thickness of the interface layer is computed.

Abstract: A computerized simulation method for evaluating dispersion of fillers in a high polymer material, the method comprises a step (S1) of defining a filler model comprising at least one particle, a step (S2) of defining a polymer model comprising a plurality of particles each having a first potential with respect to the particle of the filler model, a step (S4) of performing a molecular dynamics calculation of the filler model and the polymer model placed in a predetermined virtual space on the computer, and a step (S5) of observing the dispersion of the filler model from data obtained in the molecular dynamics calculation. The polymer model further comprises at least one modified basal particle having a second potential with respect to the particle of the filler model, wherein the second potential differs from the first potential.

Abstract: A computer implemented method for simulating a polymer material comprises a simulation process in which a molecular dynamics calculation is performed about polymer models and filler models. The simulation process comprises: a first calculation process in which the molecular dynamics calculation is performed under such condition that, between particles of each polymer model, a first coupling potential not limiting the interparticle distance is defined; and a subsequent second calculation process in which the molecular dynamics calculation is performed under such condition that, between the particles of each polymer model, a second coupling potential P2 limiting the maximum allowable interparticle distance to a predetermined value is defined.

Abstract: A computer-implemented method for simulating a polymer material comprising a polymer, a filler and a modifying agent for increasing the affinity of the polymer to the filler is disclosed. A pair of filler models are defined by a pair of parallelly-opposed wall surfaces of a virtual space in which the modified polymer models are disposed, and a molecular dynamics calculation is performed. In order to evaluate the affinity, the number of the particles of the modified polymer models 2 moved into and staying in a nearby-filler area is counted at constant time steps, and the variation of the counted numbers is smoothened by averaging every two or more successive counted numbers.

Abstract: A computer-implemented method for simulating a polymer material comprising a polymer, a filler and a modifying agent for increasing the affinity of the polymer to the filler is disclosed. In order to make a relaxation calculation of filler models and modified polymer models in a short period of time, a pair of filler models are defined by a pair of parallelly-opposed wall surfaces of a virtual space in which the modified polymer models are disposed, and a molecular dynamics calculation is performed.