Papers by Author: Xin Min Min

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Authors: Xin Min Min, Hong Fei Liu
Abstract: It has some encouraging results to use ozone in medicaments, treatments and so on. As it is usually in gas state, unstable and strong oxidability, ozone is difficult to be stored and used commonly. It is the key matter in use of ozone commonly or conveniently that the carrier material and preparation response conditions are studied to make the bond strength between ozone and carrier to be felicitous and with the proper velocity to release ozone from the ozonic compound. Ozonic compound and related single molecules were calculated to study the interaction between ozone and carrier to form ozonic compound. The carrier and ozonic compound are designed from the calculations. The stability of the ozonic compound, or the bond strength between ozone and carrier are controlled felicitously to release ozone from the ozonic compound with proper velocity. Ozone antimicrobial can be composed and used conveniently, especially for common families. There are some characteristics of ozone antimicrobial or ozone, such as universal applicability, efficiency and rapidity, security, strong penetrability, no drug resistance and sterilization and treatment simultaneity.
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Authors: Xin Min Min, Hong Fei Liu
Abstract: The related single phases, composites of TiB2/Cu and doped with Fe or Mo series were calculated by the density function and discrete variational method (DFT-DVM) to study the relation among electronic structure, chemical bond and properties. When Fe or Mo is doped into composite, the ionic and covalent bond become stronger, and the interaction between Cu and TiB2 phases also becomes stronger. The influence of doping Mo is more obvious than that of doping Fe. The results are consistent with the experiment that additives of Mo and Fe can improve preparation of TiB2/Cu composite, and effect of additive of Mo is more obvious than that of Fe.
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Authors: Xin Min Min, Tao Wang
Abstract: The relation among electronic structure, chemical bond and properties of TiC-TiB2 composite was studied by the first principle method. The ionic interaction between the ions in the interface of the TiC-TiB2 composite is stronger than that of the inner ions or of the related single phase. There is stronger covalent interaction between the ions in the interface of the TiC-TiB2 composite. There are differences of densities of state (DOS) among of TiC-TiB2 composite and related single phases as the interaction between of TiB2 and TiC phases. The width of DOS for interface Ti 3d is obviously larger than that of corresponding TiB2 or TiC phase, as the interaction between Ti 3d in interface and others is larger than that between Ti 3d in TiB2 or TiC phase and others.
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Authors: Xin Min Min, Lei Zhu, Chuang Zhu
Abstract: TiB2-Al2O3 composite was studied by the first principle method. Ti maintains a high positive charge and O increases more charge (absolute value) in the interface, so there is strong ionic interaction among the ions in the interface of TiB2-Al2O3 composite. There is strong covalent interaction among the atoms in the interface of the TiB2-Al2O3. There are some differences of densities of state (DOS) between TiB2- Al2O3 composite and related single phases as the interaction between of TiB2 and Al2O3 phases. The width of DOS of interface Ti 3d is obviously larger than that of inner Ti, and larger than that of TiB2 single phase, which shows that the interaction among atoms in the interface is stronger than that in the center.
135
Authors: Zhang Fu Yang, Hao Wang, Xin Min Min, Wei Min Wang, Zheng Yi Fu
Abstract: Ca-α-sialons with low oxygen content were fabricated at 1800°C by hot pressing. The phase and microstructure were characterized by XRD and SEM. The calculated lattice parameter reveals that 20~30% Ca2+ ions still exist in the grain boundary phase of Ca-α′. A large amount of Ca-containing liquid phase efficiently promotes the anisotropic growth of α′ grains in Ca-rich composition. Reinforced only by elongated α′ grains, the fracture toughness of Ca-α′ can reach 4.96 MPa•m1/2.
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Authors: Xin Min Min, Gang Xu, Bing Chu Mei
Abstract: The relations between composition, electronic structure, chemical bond and property of composites of Ti3AlC2/TiB2, Ti2AlC/TiB2 and related single phases of Ti3AlC2, Ti2AlCas well as TiB2 are studied by the first principle methods. There are strong ionic and covalent interactions among the interfaces of the composites. The interactions among the interfaces, the whole ionic and covalent bond of Ti3AlC2/TiB2 are stronger than those of Ti2AlC/TiB2. The results are consistent with the result of experiment that the mechanics property of Ti3AlC2/TiB2 is better than that of Ti2AlC/TiB2.
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Authors: Hong Fei Liu, Xin Min Min, Yan Ling Chen
Abstract: The process of use catalyst or functional material that contains iron ion to weaken -O-H-X- (X=O, N and S) bond of the thick oil to reduce viscidity or crack, in aspects of the ion charge, covalent bond order, total energy and the average distance of Fe-X, is studied with density function theory and discrete variational method (DFT-DVM), one of the first principle methods. Sulfur is with positive charge, and the hydrogen bond of -O-H-S- does not form. The strength of -O-H-N- hydrogen bond is a bit larger than that of -O-H-O-. With the decrease of the distance of Fe-X (X=O, N), the charge of Fe ion increases, the charge of hydrogen ion decreases, and hydrogen bond is weakened.
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