Developing a widely-used reactive force field is meaningful to explore the fundamental reaction mechanism on gas-surface chemical reaction dynamics due to its very high computational efficiency. We here present a stud...Developing a widely-used reactive force field is meaningful to explore the fundamental reaction mechanism on gas-surface chemical reaction dynamics due to its very high computational efficiency. We here present a study of hydrogen and its deuterated molecules dissociation on Pd surfaces based on a full-dimensional potential energy surface （PES） constructed by using a simple second moment approximation reactive force field （SMA RFF）. Although the descriptions of the adsorbate-substrate interaction contain only the dissociation reaction of H2/Pd（111） system, a good transferability of SMA potential energy surface （PES） is shown to investigate the hydrogen dissociation on Pd（100）. Our simulation results show that, the dissociation probabilities of H2 and its deuterated molecules on Pd（111） and Pd（100） surfaces keep non-monotonous variations with respect to the incident energy Ei, which is in good agreement with the previous ab initio molecular dynamics. Furthermore, for the oriented molecules, the dissociation probabilities of the oriented H2 （D2 and T2） molecule have the same orientation dependence behavior as those oriented HD （HT and DT） molecules.展开更多
Using the software Anybody Modeling System, a human static-standing musculoskeletal model based on inverse dynamics is presented, which are defined as segments, muscles and joints as dements. Simulation is based on da...Using the software Anybody Modeling System, a human static-standing musculoskeletal model based on inverse dynamics is presented, which are defined as segments, muscles and joints as dements. Simulation is based on data obtained from experiments using motion capture system VICADN and force plate AMTI. In the model AnyBody Modeling System is introduced to help solve the redundancy problem and obtain results of muscle activities, muscle forces and joint forces. From the model, hip and knee joint forces could be analyzed under normal standing posture. Also, activities of the musculus rectus femoris and several other muscles of the lower limbs can be obtained. From the results it could be concluded that stresses at joints are much stronger than theoretical reasoning because of the functions of relevant soft tissues such as muscles, tendons and so on. Results show that joint forces from the simulations are in good conformation with previous experimental researches. And this complicated model would be of use for better understanding human body functions.展开更多
基金This work was supported by the National Natural Science Foundation of China （No.21506053） and Doctoral Scientific Research Foundation Project （KYY15023）.
文摘Developing a widely-used reactive force field is meaningful to explore the fundamental reaction mechanism on gas-surface chemical reaction dynamics due to its very high computational efficiency. We here present a study of hydrogen and its deuterated molecules dissociation on Pd surfaces based on a full-dimensional potential energy surface （PES） constructed by using a simple second moment approximation reactive force field （SMA RFF）. Although the descriptions of the adsorbate-substrate interaction contain only the dissociation reaction of H2/Pd（111） system, a good transferability of SMA potential energy surface （PES） is shown to investigate the hydrogen dissociation on Pd（100）. Our simulation results show that, the dissociation probabilities of H2 and its deuterated molecules on Pd（111） and Pd（100） surfaces keep non-monotonous variations with respect to the incident energy Ei, which is in good agreement with the previous ab initio molecular dynamics. Furthermore, for the oriented molecules, the dissociation probabilities of the oriented H2 （D2 and T2） molecule have the same orientation dependence behavior as those oriented HD （HT and DT） molecules.
文摘Using the software Anybody Modeling System, a human static-standing musculoskeletal model based on inverse dynamics is presented, which are defined as segments, muscles and joints as dements. Simulation is based on data obtained from experiments using motion capture system VICADN and force plate AMTI. In the model AnyBody Modeling System is introduced to help solve the redundancy problem and obtain results of muscle activities, muscle forces and joint forces. From the model, hip and knee joint forces could be analyzed under normal standing posture. Also, activities of the musculus rectus femoris and several other muscles of the lower limbs can be obtained. From the results it could be concluded that stresses at joints are much stronger than theoretical reasoning because of the functions of relevant soft tissues such as muscles, tendons and so on. Results show that joint forces from the simulations are in good conformation with previous experimental researches. And this complicated model would be of use for better understanding human body functions.
