The microscopic mechanisms of ion hydration and ion selectivity in biomolecular systems are long-standing research topics, in which the difficulty is how to reasonably and accurately describe the ion-water and ion-bio...The microscopic mechanisms of ion hydration and ion selectivity in biomolecular systems are long-standing research topics, in which the difficulty is how to reasonably and accurately describe the ion-water and ion-biomolecule interactions. This paper summarizes the development and applications of the atom-bond electronegativity equalization fluctuating charge force field model, ABEEM/MM, in the investigations of ion hydration, metalloproteins and ion-DNA bases systems. Based on high-level quantum chemistry calculations, the parameters were optimized and the molecular potential functions were constructed and applied to studies of structures, activities, energetics, and thermodynamic and kinetic properties of these ion-containing sys- tems. The results show that the performance of ABEEM]MM is generally better than that of the common force fields, and its accuracy can reach or approach that of the hlgh-level ab initio MP2 method. These studies provide a solid basis for further investigations of ion selectivity in biomolecular systems, the structures and properties of metalloproteins and other related ion-containing systems.展开更多
未来航空发动机推重比等性能不断提升,对钛合金部件的高温力学及结构稳定性等提出更高的需求。传统实物实验在时间、空间尺度的局限性日益凸显,对于微观瞬态现象及机理的深入研究存在一定难度。而分子动力学(molecular dynamics,MD)计...未来航空发动机推重比等性能不断提升,对钛合金部件的高温力学及结构稳定性等提出更高的需求。传统实物实验在时间、空间尺度的局限性日益凸显,对于微观瞬态现象及机理的深入研究存在一定难度。而分子动力学(molecular dynamics,MD)计算技术以原子/分子模型为计算对象,在引入牛顿经典力学与经验参数的基础上,较量子计算方法大幅度提高了计算效率,从而成为实现航空发动机钛合金工艺参数优化与组织性能计算的重要技术途径。本文在概述MD计算空间与时间尺度优势基本原理的基础上,重点介绍通过MD计算方法研究钛合金成形制造、微观组织与结构、力学与热力学性能、材料设计和力场开发等方面的研究进展,以及有助于航空发动机钛合金耐高温性能提升的代表性结论。最后结合航空发动机钛合金对MD计算技术的需求,展望未来研究方向,指出基于MD计算方法的钛合金高通量成分设计、训练针对成熟钛合金成分体系的分子力场和将新型ReaxFF(reactive force field)反应力场引入钛合金燃烧机理研究中面临的挑战。展开更多
基金supported by the National Natural Science Foundation of China(21133005 and 20703022)
文摘The microscopic mechanisms of ion hydration and ion selectivity in biomolecular systems are long-standing research topics, in which the difficulty is how to reasonably and accurately describe the ion-water and ion-biomolecule interactions. This paper summarizes the development and applications of the atom-bond electronegativity equalization fluctuating charge force field model, ABEEM/MM, in the investigations of ion hydration, metalloproteins and ion-DNA bases systems. Based on high-level quantum chemistry calculations, the parameters were optimized and the molecular potential functions were constructed and applied to studies of structures, activities, energetics, and thermodynamic and kinetic properties of these ion-containing sys- tems. The results show that the performance of ABEEM]MM is generally better than that of the common force fields, and its accuracy can reach or approach that of the hlgh-level ab initio MP2 method. These studies provide a solid basis for further investigations of ion selectivity in biomolecular systems, the structures and properties of metalloproteins and other related ion-containing systems.
文摘未来航空发动机推重比等性能不断提升,对钛合金部件的高温力学及结构稳定性等提出更高的需求。传统实物实验在时间、空间尺度的局限性日益凸显,对于微观瞬态现象及机理的深入研究存在一定难度。而分子动力学(molecular dynamics,MD)计算技术以原子/分子模型为计算对象,在引入牛顿经典力学与经验参数的基础上,较量子计算方法大幅度提高了计算效率,从而成为实现航空发动机钛合金工艺参数优化与组织性能计算的重要技术途径。本文在概述MD计算空间与时间尺度优势基本原理的基础上,重点介绍通过MD计算方法研究钛合金成形制造、微观组织与结构、力学与热力学性能、材料设计和力场开发等方面的研究进展,以及有助于航空发动机钛合金耐高温性能提升的代表性结论。最后结合航空发动机钛合金对MD计算技术的需求,展望未来研究方向,指出基于MD计算方法的钛合金高通量成分设计、训练针对成熟钛合金成分体系的分子力场和将新型ReaxFF(reactive force field)反应力场引入钛合金燃烧机理研究中面临的挑战。
