The Experts below are selected from a list of 14355 Experts worldwide ranked by ideXlab platform
Akira Miyamoto - One of the best experts on this subject based on the ideXlab platform.
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Development of a quantum chemical molecular Dynamics tribochemical simulator and its application to tribochemical Reaction Dynamics of lubricant additives
Modelling and Simulation in Materials Science and Engineering, 2010Co-Authors: Tasuku Onodera, Nozomu Hatakeyama, Ai Suzuki, Momoji Kubo, Hiromitsu Takaba, R. Miura, Hideyuki Tsuboi, Akira Endou, Akira MiyamotoAbstract:Tribology at the atomistic and molecular levels has been theoretically studied by a classical molecular Dynamics (MD) method. However, this method inherently cannot simulate the tribochemical Reaction Dynamics because it does not consider the electrons in nature. Although the first-principles based MD method has recently been used for understanding the chemical Reaction Dynamics of several molecules in the tribology field, the method cannot simulate the tribochemical Reaction Dynamics of a large complex system including solid surfaces and interfaces due to its huge computation costs. On the other hand, we have developed a quantum chemical MD tribochemical simulator on the basis of a hybrid tight-binding quantum chemical/classical MD method. In the simulator, the central part of the chemical Reaction Dynamics is calculated by the tight-binding quantum chemical MD method, and the remaining part is calculated by the classical MD method. Therefore, the developed tribochemical simulator realizes the study on tribochemical Reaction Dynamics of a large complex system, which cannot be treated by using the conventional classical MD or the first-principles MD methods. In this paper, we review our developed quantum chemical MD tribochemical simulator and its application to the tribochemical Reaction Dynamics of a few lubricant additives.
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Development of Tight-Binding, Chemical-Reaction-Dynamics Simulator for Combinatorial Computational Chemistry
Applied Surface Science, 2004Co-Authors: Momoji Kubo, Akira Endou, Minako Ando, Satoshi Sakahara, Changho Jung, Kotaro Seki, Tomonori Kusagaya, Seiichi Takami, Akira Imamura, Akira MiyamotoAbstract:Abstract Recently, we have proposed a new concept called “combinatorial computational chemistry” to realize a theoretical, high-throughput screening of catalysts and materials. We have already applied our combinatorial, computational-chemistry approach, mainly based on static first-principles calculations, to various catalysts and materials systems and its applicability to the catalysts and materials design was strongly confirmed. In order to realize more effective and efficient combinatorial, computational-chemistry screening, a high-speed, chemical-Reaction-Dynamics simulator based on quantum-chemical, molecular-Dynamics method is essential. However, to the best of our knowledge, there is no chemical-Reaction-Dynamics simulator, which has an enough high-speed ability to perform a high-throughput screening. In the present study, we have succeeded in the development of a chemical-Reaction-Dynamics simulator based on our original, tight-binding, quantum-chemical, molecular-Dynamics method, which is more than 5000 times faster than the regular first-principles, molecular-Dynamics method. Moreover, its applicability and effectiveness to the atomistic clarification of the methanol-synthesis Dynamics at Reaction temperature were demonstrated.
Tasuku Onodera - One of the best experts on this subject based on the ideXlab platform.
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Development of a quantum chemical molecular Dynamics tribochemical simulator and its application to tribochemical Reaction Dynamics of lubricant additives
Modelling and Simulation in Materials Science and Engineering, 2010Co-Authors: Tasuku Onodera, Nozomu Hatakeyama, Ai Suzuki, Momoji Kubo, Hiromitsu Takaba, R. Miura, Hideyuki Tsuboi, Akira Endou, Akira MiyamotoAbstract:Tribology at the atomistic and molecular levels has been theoretically studied by a classical molecular Dynamics (MD) method. However, this method inherently cannot simulate the tribochemical Reaction Dynamics because it does not consider the electrons in nature. Although the first-principles based MD method has recently been used for understanding the chemical Reaction Dynamics of several molecules in the tribology field, the method cannot simulate the tribochemical Reaction Dynamics of a large complex system including solid surfaces and interfaces due to its huge computation costs. On the other hand, we have developed a quantum chemical MD tribochemical simulator on the basis of a hybrid tight-binding quantum chemical/classical MD method. In the simulator, the central part of the chemical Reaction Dynamics is calculated by the tight-binding quantum chemical MD method, and the remaining part is calculated by the classical MD method. Therefore, the developed tribochemical simulator realizes the study on tribochemical Reaction Dynamics of a large complex system, which cannot be treated by using the conventional classical MD or the first-principles MD methods. In this paper, we review our developed quantum chemical MD tribochemical simulator and its application to the tribochemical Reaction Dynamics of a few lubricant additives.
David C. Clary - One of the best experts on this subject based on the ideXlab platform.
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Chemical Reaction Dynamics
Chemical Society Reviews, 2017Co-Authors: Xueming Yang, David C. Clary, Daniel M. NeumarkAbstract:Guest editors Xueming Yang, David Clary and Daniel Neumark introduce the chemical Reaction Dynamics themed issue of Chemical Society Reviews.
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theoretical studies on bimolecular Reaction Dynamics
Proceedings of the National Academy of Sciences of the United States of America, 2008Co-Authors: David C. ClaryAbstract:This perspective discusses progress in the theory of bimolecular Reaction Dynamics in the gas phase. The examples selected show that definitive quantum dynamical computations are providing insights into the detailed mechanisms of chemical Reactions.
Akira Endou - One of the best experts on this subject based on the ideXlab platform.
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Development of a quantum chemical molecular Dynamics tribochemical simulator and its application to tribochemical Reaction Dynamics of lubricant additives
Modelling and Simulation in Materials Science and Engineering, 2010Co-Authors: Tasuku Onodera, Nozomu Hatakeyama, Ai Suzuki, Momoji Kubo, Hiromitsu Takaba, R. Miura, Hideyuki Tsuboi, Akira Endou, Akira MiyamotoAbstract:Tribology at the atomistic and molecular levels has been theoretically studied by a classical molecular Dynamics (MD) method. However, this method inherently cannot simulate the tribochemical Reaction Dynamics because it does not consider the electrons in nature. Although the first-principles based MD method has recently been used for understanding the chemical Reaction Dynamics of several molecules in the tribology field, the method cannot simulate the tribochemical Reaction Dynamics of a large complex system including solid surfaces and interfaces due to its huge computation costs. On the other hand, we have developed a quantum chemical MD tribochemical simulator on the basis of a hybrid tight-binding quantum chemical/classical MD method. In the simulator, the central part of the chemical Reaction Dynamics is calculated by the tight-binding quantum chemical MD method, and the remaining part is calculated by the classical MD method. Therefore, the developed tribochemical simulator realizes the study on tribochemical Reaction Dynamics of a large complex system, which cannot be treated by using the conventional classical MD or the first-principles MD methods. In this paper, we review our developed quantum chemical MD tribochemical simulator and its application to the tribochemical Reaction Dynamics of a few lubricant additives.
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Development of Tight-Binding, Chemical-Reaction-Dynamics Simulator for Combinatorial Computational Chemistry
Applied Surface Science, 2004Co-Authors: Momoji Kubo, Akira Endou, Minako Ando, Satoshi Sakahara, Changho Jung, Kotaro Seki, Tomonori Kusagaya, Seiichi Takami, Akira Imamura, Akira MiyamotoAbstract:Abstract Recently, we have proposed a new concept called “combinatorial computational chemistry” to realize a theoretical, high-throughput screening of catalysts and materials. We have already applied our combinatorial, computational-chemistry approach, mainly based on static first-principles calculations, to various catalysts and materials systems and its applicability to the catalysts and materials design was strongly confirmed. In order to realize more effective and efficient combinatorial, computational-chemistry screening, a high-speed, chemical-Reaction-Dynamics simulator based on quantum-chemical, molecular-Dynamics method is essential. However, to the best of our knowledge, there is no chemical-Reaction-Dynamics simulator, which has an enough high-speed ability to perform a high-throughput screening. In the present study, we have succeeded in the development of a chemical-Reaction-Dynamics simulator based on our original, tight-binding, quantum-chemical, molecular-Dynamics method, which is more than 5000 times faster than the regular first-principles, molecular-Dynamics method. Moreover, its applicability and effectiveness to the atomistic clarification of the methanol-synthesis Dynamics at Reaction temperature were demonstrated.
Momoji Kubo - One of the best experts on this subject based on the ideXlab platform.
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Development of a quantum chemical molecular Dynamics tribochemical simulator and its application to tribochemical Reaction Dynamics of lubricant additives
Modelling and Simulation in Materials Science and Engineering, 2010Co-Authors: Tasuku Onodera, Nozomu Hatakeyama, Ai Suzuki, Momoji Kubo, Hiromitsu Takaba, R. Miura, Hideyuki Tsuboi, Akira Endou, Akira MiyamotoAbstract:Tribology at the atomistic and molecular levels has been theoretically studied by a classical molecular Dynamics (MD) method. However, this method inherently cannot simulate the tribochemical Reaction Dynamics because it does not consider the electrons in nature. Although the first-principles based MD method has recently been used for understanding the chemical Reaction Dynamics of several molecules in the tribology field, the method cannot simulate the tribochemical Reaction Dynamics of a large complex system including solid surfaces and interfaces due to its huge computation costs. On the other hand, we have developed a quantum chemical MD tribochemical simulator on the basis of a hybrid tight-binding quantum chemical/classical MD method. In the simulator, the central part of the chemical Reaction Dynamics is calculated by the tight-binding quantum chemical MD method, and the remaining part is calculated by the classical MD method. Therefore, the developed tribochemical simulator realizes the study on tribochemical Reaction Dynamics of a large complex system, which cannot be treated by using the conventional classical MD or the first-principles MD methods. In this paper, we review our developed quantum chemical MD tribochemical simulator and its application to the tribochemical Reaction Dynamics of a few lubricant additives.
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Development of Tight-Binding, Chemical-Reaction-Dynamics Simulator for Combinatorial Computational Chemistry
Applied Surface Science, 2004Co-Authors: Momoji Kubo, Akira Endou, Minako Ando, Satoshi Sakahara, Changho Jung, Kotaro Seki, Tomonori Kusagaya, Seiichi Takami, Akira Imamura, Akira MiyamotoAbstract:Abstract Recently, we have proposed a new concept called “combinatorial computational chemistry” to realize a theoretical, high-throughput screening of catalysts and materials. We have already applied our combinatorial, computational-chemistry approach, mainly based on static first-principles calculations, to various catalysts and materials systems and its applicability to the catalysts and materials design was strongly confirmed. In order to realize more effective and efficient combinatorial, computational-chemistry screening, a high-speed, chemical-Reaction-Dynamics simulator based on quantum-chemical, molecular-Dynamics method is essential. However, to the best of our knowledge, there is no chemical-Reaction-Dynamics simulator, which has an enough high-speed ability to perform a high-throughput screening. In the present study, we have succeeded in the development of a chemical-Reaction-Dynamics simulator based on our original, tight-binding, quantum-chemical, molecular-Dynamics method, which is more than 5000 times faster than the regular first-principles, molecular-Dynamics method. Moreover, its applicability and effectiveness to the atomistic clarification of the methanol-synthesis Dynamics at Reaction temperature were demonstrated.
