对称性和梯度增强的高斯过程回归用于多孔材料中潜在能量表面的积极学习
Johannes K Krondorfer1, Christian W Binder1, Andreas W Hauser1
1Institute of Experimental Physics, Graz University of Technology, Petersgasse 16, 8010 Graz, Austria.
The Journal of chemical physics
|July 7, 2023
概括
一个新的算法有效地确定了在多孔材料中气体运输的分子潜在能量表面. 该方法使用对称性增强的高斯过程回归和主动学习进行成本效益分析.
科学领域:
- 计算化学是一种计算化学.
- 材料科学是一种材料科学.
- 化学工程是化学工程的组成部分.
背景情况:
- 准确的潜在能量表面对于理解多孔材料中的气体运输至关重要.
- 确定这些表面的现有方法可能会在计算上昂贵.
研究的目的:
- 开发一个具有成本效益的算法来确定分子潜在能量表面.
- 为了能够有效地进行气体吸附,储存,分离和扩散的理论研究.
主要方法:
- 一个基于对称性增强高斯过程回归的新算法.
- 整合梯度信息和积极学习策略.
- 尽量减少单点能源评估,以提高计算效率.
主要成果:
- 该算法提供了极具成本效益的分子潜在能量表面的确定.
- 在涉及N-功能化石墨烯的气体选场景中成功应用.
- 精确建模甲 (CH4) 和 (N2) 之间的分子间相互作用.
结论:
- 开发的算法显著降低了确定潜在能量表面的计算成本.
- 它为在多孔材料中理论研究气体传输现象提供了一个有前途的工具.
- 该方法在气体分离和相互作用研究中的实际应用中得到了验证.
更多相关视频
10:18Dynamic Pore-scale Reservoir-condition Imaging of Reaction in Carbonates Using Synchrotron Fast Tomography
Published on: February 21, 2017
8.5K
10:49Hydrogel Arrays Enable Increased Throughput for Screening Effects of Matrix Components and Therapeutics in 3D Tumor Models
Published on: June 16, 2022
2.6K
相关概念视频
Gauss's Law: Planar Symmetry
8.0K
A planar symmetry of charge density is obtained when charges are uniformly spread over a large flat surface. In planar symmetry, all points in a plane parallel to the plane of charge are identical with respect to the charges. Suppose the plane of the charge distribution is the xy-plane, and the electric field at a space point P with coordinates (x, y, z) is to be determined. Since the charge density is the same at all (x, y) - coordinates in the z = 0 plane, by symmetry, the electric field at P...
8.0K
Gauss's Law: Spherical Symmetry
7.6K
A charge distribution has spherical symmetry if the density of charge depends only on the distance from a point in space and not on the direction. In other words, if the system is rotated, it doesn't look different. For instance, if a sphere of radius R is uniformly charged with charge density ρ0, then the distribution has spherical symmetry. On the other hand, if a sphere of radius R is charged so that the top half of the sphere has a uniform charge density ρ1 and the bottom half...
7.6K
Gauss's Law: Cylindrical Symmetry
7.7K
A charge distribution has cylindrical symmetry if the charge density depends only upon the distance from the axis of the cylinder and does not vary along the axis or with the direction about the axis. In other words, if a system varies if it is rotated around the axis or shifted along the axis, it does not have cylindrical symmetry. In real systems, we do not have infinite cylinders; however, if the cylindrical object is considerably longer than the radius from it that we are interested in,...
7.7K
Poisson's And Laplace's Equation
3.1K
The electric potential of the system can be calculated by relating it to the electric charge densities that give rise to the electric potential. The differential form of Gauss's law expresses the electric field's divergence in terms of the electric charge density.
3.1K
Gauss's Law
7.4K
If a closed surface does not have any charge inside where an electric field line can terminate, then the electric field line entering the surface at one point must necessarily exit at some other point of the surface. Therefore, if a closed surface does not have any charges inside the enclosed volume, then the electric flux through the surface is zero. What happens to the electric flux if there are some charges inside the enclosed volume? Gauss's law gives a quantitative answer to this question.
7.4K
Gauss's Law: Problem-Solving
1.8K
Gauss's law helps determine electric fields even though the law is not directly about electric fields but electric flux. In situations with certain symmetries (spherical, cylindrical, or planar) in the charge distribution, the electric field can be deduced based on the knowledge of the electric flux. In these systems, we can find a Gaussian surface S over which the electric field has a constant magnitude. Furthermore, suppose the electric field is parallel (or antiparallel) to the area...
1.8K
