We performed extensive quasiclassical trajectory calculations for the H+C_(2)D_(2)→HD+C_(2)D/D_(2)+C_(2)H reaction based on a recently developed,global and accurate potential energy surface by the fundamental-invaria...We performed extensive quasiclassical trajectory calculations for the H+C_(2)D_(2)→HD+C_(2)D/D_(2)+C_(2)H reaction based on a recently developed,global and accurate potential energy surface by the fundamental-invariant neural network method.The direct abstraction pathway plays a minor role in the overall reactivity,which can be negligible as compared with the roaming pathways.The acetylenefacilitated roaming pathway dominates the reactivity,with very small contributions from the vinylidene-facilitated roaming.Although the roaming pathways proceed via the short-lived or long-lived complex forming process,the computed branching ratio of product HD to D_(2) is not far away from 2:1,implying roaming dynamics for this reaction is mainly contributed from the long-lived complex-forming process.The resulting angular distributions for the two product channels are also quite different.These computational results give valuable insights into the significance and isotope effects of roaming dynamics in the biomolecular reactions.展开更多
Machine learning opens up new possibilities for research of plasma confinement. Specifically, models constructed using machine learning algorithms may effectively simplify the simulation process. Previous firstprincip...Machine learning opens up new possibilities for research of plasma confinement. Specifically, models constructed using machine learning algorithms may effectively simplify the simulation process. Previous firstprinciples simulations could provide physics-based transport information, but not fast enough for real-time applications or plasma control. To address this issue, this study proposes SExFC, a surrogate model of the Gyro-Landau Extended Fluid Code(ExFC). As an extended version of our previous model ExFC-NN, SExFC can capture more features of transport driven by the ion temperature gradient mode and trapped electron mode,using an extended database initially generated with ExFC simulations. In addition to predicting the dominant instability, radially averaged fluxes and radial profiles of fluxes, the well-trained SExFC may also be suitable for physics-based rapid predictions that can be considered in real-time plasma control systems in the future.展开更多
基金supported by the National Natural Science Foundation of China(No.22173099 and No.12174044)Liao Ning Revitalization Talents Program(XLYC1907190)。
文摘We performed extensive quasiclassical trajectory calculations for the H+C_(2)D_(2)→HD+C_(2)D/D_(2)+C_(2)H reaction based on a recently developed,global and accurate potential energy surface by the fundamental-invariant neural network method.The direct abstraction pathway plays a minor role in the overall reactivity,which can be negligible as compared with the roaming pathways.The acetylenefacilitated roaming pathway dominates the reactivity,with very small contributions from the vinylidene-facilitated roaming.Although the roaming pathways proceed via the short-lived or long-lived complex forming process,the computed branching ratio of product HD to D_(2) is not far away from 2:1,implying roaming dynamics for this reaction is mainly contributed from the long-lived complex-forming process.The resulting angular distributions for the two product channels are also quite different.These computational results give valuable insights into the significance and isotope effects of roaming dynamics in the biomolecular reactions.
基金supported by the National Natural Science Foundation of China(Grant Nos.12205035, 11925501, 12275071, and U1967206)。
文摘Machine learning opens up new possibilities for research of plasma confinement. Specifically, models constructed using machine learning algorithms may effectively simplify the simulation process. Previous firstprinciples simulations could provide physics-based transport information, but not fast enough for real-time applications or plasma control. To address this issue, this study proposes SExFC, a surrogate model of the Gyro-Landau Extended Fluid Code(ExFC). As an extended version of our previous model ExFC-NN, SExFC can capture more features of transport driven by the ion temperature gradient mode and trapped electron mode,using an extended database initially generated with ExFC simulations. In addition to predicting the dominant instability, radially averaged fluxes and radial profiles of fluxes, the well-trained SExFC may also be suitable for physics-based rapid predictions that can be considered in real-time plasma control systems in the future.
