通过物理意识模型积极学习原子大小的气体/固体潜在能量表面
Nikolaos Patsalidis1, Mohsen Doust Mohammadi2, Somnath Bhowmick2
1Computation-based Science and Technology Research Center, The Cyprus Institute, Aglantzia 2121, Cyprus.
Journal of chemical information and modeling
|August 12, 2025
概括
我们开发了一个积极的学习框架,以创建准确的经典力场,以建模原子尺度的气体/固体相互作用. 这种方法实现了环境传感应用的量子级准确性,使用高效的物理意识潜能.
科学领域:
- 计算化学的计算化学
- 材料科学 材料科学 材料科学
- 环境科学 环境科学
背景情况:
- 对气体/固体接口的准确建模对于传感等环境应用至关重要.
- 为复杂系统开发具有量子级准确性的经典力场 (FFs) 仍然是一个挑战.
- 将主动学习 (AL) 与物理意识潜能相结合,提供了一个有前途的解决方案.
研究的目的:
- 为开发经典力场 (FFs) 提出一个积极的学习框架.
- 准确地建模气体/固体原子级复合体的潜在能量表面 (PES).
- 通过使用高效,物理意识的潜能,为接口系统实现量子级准确性.
主要方法:
- 在积极采样密度函数理论 (DFT) 数据上的训练有素的物理意识潜力.
- 使用了通过帕雷托分析优化的可适应的半实证描述符.
- 使用Metropolis Hastings Monte Carlo (MHMC) 或随机分子动力学 (sMD) 生成的候选结构.
- 选择的DFT候选人使用异常分数 (OS) 进行各种PES探索.
主要成果:
- 开发了能够高精度捕捉凝聚性,物理吸收和化学吸收相互作用的FF.
- 实现了接近ab initio方法的准确性,同时保持了半实证的潜在效率.
- 在气相中的银团分子动力学 (MD) 模拟中证明了FF的实用性.
结论:
- 拟议的AL框架允许开发准确和高效的经典力场.
- 该方法非常通用,可以适应各种描述符,基础集和采样技术.
- 这种方法推进了对环境应用的原子级相互作用的准确建模.
更多相关视频
10:50Computational Modeling of Retinal Neurons for Visual Prosthesis Research - Fundamental Approaches
Published on: June 21, 2022
1.8K
06:20Author Spotlight: Development of an Automated Camera-Based System for Real-Time Blast Overpressure Monitoring and TBI Risk Assessment in Military Training
Published on: December 6, 2024
2.9K
相关概念视频
01:04Force and Potential Energy in Three Dimensions
5.0K
Consider a particle moving under the action of a conservative force that has components along each coordinate axis. Each component of force is a function of the coordinates. The potential energy function U is also a function of all three spatial coordinates. Force in one dimension can be written as the negative ratio of potential energy change to the displacement along that coordinate. For minimal displacement, the ratios become derivatives. If a function has many variables, the derivative only...
5.0K
01:13Force and Potential Energy in One Dimension
5.5K
Force can be calculated from the expression for potential energy, which is a function of position. The component of a conservative force, in a particular direction, equals the negative of the derivative of the corresponding potential energy with respect to the displacement in that direction. For regions where potential energy changes rapidly with displacement, the work done and force is maximum. Also, when force is applied along the positive coordinate axis, the potential energy decreases with...
5.5K
01:16Surface Tension and Surface Energy
1.9K
When a paint brush is immersed in water, the bristles wave freely inside the water. When it is taken out, the bristles stick together. The reason behind this effect is surface tension.
Consider a beaker filled with liquid. The bulk molecules in the liquid experience equal attractive forces on all sides with the surrounding molecules. However, the surface molecules experience a net attractive force downward due to the bulk molecules. The surface of the liquid behaves like a stretched membrane,...
Consider a beaker filled with liquid. The bulk molecules in the liquid experience equal attractive forces on all sides with the surrounding molecules. However, the surface molecules experience a net attractive force downward due to the bulk molecules. The surface of the liquid behaves like a stretched membrane,...
1.9K
01:29Two-Dimensional Force System: Problem Solving
665
Solving problems related to two-dimensional force systems is an essential aspect of mechanics and engineering. By applying the principles of vector analysis and force equilibrium, one can determine the effect of multiple forces acting on an object in a two-dimensional space.
The first step to solving a two-dimensional force system problem is to draw a free-body diagram of the object under consideration. This diagram helps identify all the external forces acting on the object, including their...
The first step to solving a two-dimensional force system problem is to draw a free-body diagram of the object under consideration. This diagram helps identify all the external forces acting on the object, including their...
665
01:30Three-Dimensional Force System:Problem Solving
855
A three-dimensional force system refers to a scenario in which three forces act simultaneously in three different directions. This type of problem is commonly encountered in physics and engineering, where it is necessary to calculate the resultant force on the system, which can then be used to predict or analyze the behavior of the object or structure under consideration.
To solve a three-dimensional force system, first resolve each force into its respective scalar components. Do this using...
To solve a three-dimensional force system, first resolve each force into its respective scalar components. Do this using...
855
01:07Gravitational Potential Energy for Extended Objects
1.5K
Consider a system comprising several point masses. The coordinates of the center of mass for this system can be expressed as the summation of the product of each mass and its position vector divided by the total mass:
1.5K