Theoretical Studies Of Dynamical Processes In Chemical P

化学P动力学过程的理论研究

• 批准号: 6673412
• 负责人: ROBERT W ZWANZIG
• 金额: --
• 依托单位: NATIONAL INSTITUTE OF DIABETES AND DIGESTIVE AND KIDNEY DISEASES
• 依托单位国家: 美国
• 资助国家: 美国
• 起止时间: 至
• 项目状态: 未结题
• 来源: https://reporter.nih.gov/project-details/6673412
• 关键词: biophysics; chemical kinetics; chemical models; computer simulation; ligands; molecular dynamics; noise; noise biological effect; polymers; protein folding

When liquids are supercooled, viscosity increases dramatically. One possible explanation relies on a calculation by Einstein of the viscosity of a suspension of solid spheres. An extension of his calculation suggests that when the concentration of spheres reaches a critical value, the viscosity should become infinite. This cannot be what actually happens in a cold liquid. What is more likely is that regions of the liquid fluctuate in time between fluid- and solid-like behavior. The theory of this kind of dynamical disorder is under investigation. Molecular rearrangements sometimes look as if they are affected by internal friction. A model illustrating this phenomenon has been studied by computer simulation. This model is a molecule with two minimum energy states coupled to a number of internal normal modes.

当液体过冷时，粘度会急剧增加。一种可能的解释依赖于爱因斯坦对固体球体悬浮液粘度的计算。他的计算的扩展表明，当球体的浓度达到临界值时，粘性应该变成无穷大。这不可能是在冷液体中实际发生的情况。更有可能的是，液体的区域在类似液体和类似固体的行为之间随着时间的变化而波动。这种动力学无序的理论正在研究中。 分子重排有时看起来像是受到内耗的影响。通过计算机模拟研究了一个解释这种现象的模型。这个模型是一个分子，它有两个最低能态，与许多内简正模相耦合。