Abstract: A simulation method for analyzing a breakage of a molecular chain of a polymer material using a computer comprises: defining a polymeric material model by setting a molecular chain model in a virtual space corresponding to a portion of the polymeric material; and calculating a breaking of the molecular chain model.

Abstract: A method for manufacturing a rubber composition includes kneading a rubber component, an inorganic filler and a thioester-based silane coupling agent, and adding a vulcanizing agent and one or more compounds selected from the group of an imide compound and an N-oxyl compound to a mixture of the rubber component, the inorganic filler, and the thioester-based silane coupling agent such that the vulcanizing agent and the imide compound and/or the N-oxyl compound are kneaded with the mixture including the rubber component, the inorganic filler, and the thioester-based silane coupling agent.

Abstract: A method for defining bond potential of polymer material, which is the bond potential between at least two atoms constituting a molecular chain of the polymer material, by using a computer comprises steps S4 and S5. In the step S4, the computer obtains a potential curve indicating relationship between potential energy of the first molecular model in which the at least two particle models are associated with each other and a distance between the at least two particle models without making a structural relaxation calculation for the first molecular model by the computer. In the step S5, the computer defines the bond potential by using Morse-type function. The step S5 of defining the bond potential includes a calculation step for specifying fitting parameters Forcec and DLim of the Morse-type function such that the Morse-type function approximates the potential curve.

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 simulation method for analyzing a breakage of a molecular chain of a polymer material using a computer comprises: defining a polymeric material model by setting a molecular chain model in a virtual space corresponding to a portion of the polymeric material; and calculating a breaking of the molecular chain model.

Abstract: A method for manufacturing a rubber composition includes kneading a rubber component, an inorganic filler and a thioester-based silane coupling agent, and adding a vulcanizing agent and one or more compounds selected from the group of an imide compound and an N-oxyl compound to a mixture of the rubber component, the inorganic filler, and the thioester-based silane coupling agent such that the vulcanizing agent and the imide compound and/or the N-oxyl compound are kneaded with the mixture including the rubber component, the inorganic filler, and the thioester-based silane coupling agent.

Abstract: To highly accurately represent behaviors of a polymer material when largely deformed. [Solution] A simulation method for a polymer material according to the present invention includes an imaging step S1 for acquiring electron beam transmission images of the polymer material 2, a step S2 for constructing a three-dimensional image 21 of the polymer material, a model defining step S3 for defining a polymer material model 26, and a step S4 for carrying out a deformation simulation based on the polymer material model 26.

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.