通过量子力学/格林函数分子动力学精确的摩擦接口的多尺度模拟
Seiji Kajita1, Alberto Pacini2, Gabriele Losi2
1Toyota Central R&D Labs., Inc., 41-1, Yokomichi, Nagakute, Aichi 480-1192, Japan.
Journal of chemical theory and computation
|July 11, 2023
概括
这项研究引入了一种新的多尺度模拟方法,用于理解摩擦. 它准确地模拟了界面化学和能量消耗,使材料科学能够实现现实的摩擦系数计算.
科学领域:
- 计算材料科学 计算材料科学
- 部落学 (tribology) 是一个学科.
- 表面化学 表面化学
背景情况:
- 摩擦现象对于节能至关重要,但很难在埋藏的接口上进行实验研究.
- 目前的模拟方法很难捕捉摩擦的多尺度性质.
研究的目的:
- 开发和介绍一种新的多尺度模拟方法,用于计算式三角学.
- 为了实现对滑动过程中的界面化学和能量消耗的现实监测.
主要方法:
- 从一开始与格林的函数分子动力学联系在一起.
- 在非平衡条件下模拟 tribochemical 现象和能量消耗,由于大量的声子.
- 适用于各种被动化的钻石表面.
主要成果:
- 该方法现实地描述了界面化学和能量消耗.
- 实现了实时监测三角学诱导的表面石墨化和被动化效应.
- 准确估计相关材料系统的摩擦系数.
结论:
- 开发的多尺度方法推进了计算类 tribology 的最先进技术.
- 能够进行in silico实验,用于预测和减少材料中的摩擦.
- 为理解和设计部落学界面提供了强大的工具.
相关概念视频
Frictional Force
8.1K
When a body is in motion, it encounters resistance because the body interacts with its surroundings. This resistance is known as friction, a common yet complex force whose behavior is still not completely understood. Friction opposes relative motion between systems in contact, but also allows us to move. Friction arises in part due to the roughness of surfaces in contact. For one object to move along a surface, it must rise to where the peaks of the surface can skip along the bottom of the...
8.1K
Types of Friction Problems
573
Friction is an essential concept in physics, engineering, and everyday life. It is the force that opposes the relative motion or tendency of such motion between two surfaces in contact. One of the most common types of friction encountered in various applications is dry friction. Dry friction problems can be broadly categorized into three types, each with unique characteristics and challenges.
The first type of dry friction problem involves situations where there is no apparent impending motion....
The first type of dry friction problem involves situations where there is no apparent impending motion....
573
Static and Kinetic Frictional Force
16.0K
One of the simpler characteristics of sliding friction is that it is parallel to the contact surfaces between systems, and is always in a direction that opposes the motion or attempted motion of the systems relative to each other. If two systems are in contact and moving relative to one another, then the friction between them is called kinetic friction. For example, kinetic friction slows a hockey puck sliding on ice.
However, if two systems are in contact and are stationary relative to one...
However, if two systems are in contact and are stationary relative to one...
16.0K
The Fluid Mosaic Model
149.1K
The fluid mosaic model was first proposed as a visual representation of research observations. The model comprises the composition and dynamics of membranes and serves as a foundation for future membrane-related studies. The model depicts the structure of the plasma membrane with a variety of components, which include phospholipids, proteins, and carbohydrates. These integral molecules are loosely bound, defining the cell’s border and providing fluidity for optimal function.
149.1K
Theories of Dissolution: The Danckwerts' Model and Interfacial Barrier Model
343
Various dissolution theories provide insight into the factors that influence the dissolution rate. Danckwerts' Model suggests that turbulence, rather than a stagnant layer, characterizes the dissolution medium at the solid-liquid interface. In this model, the agitated solvent contains macroscopic packets that move to the interface via eddy currents, facilitating the absorption and delivery of the drug to the bulk solution. The regular replenishment of solvent packets maintains the...
343
Dry Friction
421
Dry friction occurs between two solid surfaces in contact as they attempt to move relative to one another. In daily life, dry friction is encountered in various forms, such as when walking on the ground, sliding an object across a table, or rubbing hands together. Despite its ubiquity, the underlying mechanisms behind dry friction are not readily visible.
To illustrate this concept, imagine a wooden crate resting on a rough, non-uniform horizontal surface. When an external force is applied to...
To illustrate this concept, imagine a wooden crate resting on a rough, non-uniform horizontal surface. When an external force is applied to...
421


