粘土矿物质四面体板的基于边缘价值的 entropies
Yong Tang1, Muhammad Labba2, Muhammad Kamran Jamil2
1School of Computer Science, Chengdu University, Chengdu, China.
PloS one
|July 21, 2023
概括
这项研究引入了从图形理论中获得的新型边加权,以量化化学结构. 这些新方法与现有的基于价值的拓指数相关,为化学图形表示提供了增强的分析.
科学领域:
- 化学 化学 化学
- 数学 数学 是一个数学.
- 统计力学 统计力学
背景情况:
- 图形理论是应用科学,特别是化学中的一个有价值的工具,用于表示化学结构.
- 图中的顶点代表原子,边缘代表化学键,顶点度表示原子价值.
- ,在概率的不确定性的衡量标准,是统计学上的基础和适用于化学图表表示.
研究的目的:
- 开发基于边加权的新型值,与基于价值的拓指数相对应.
- 应用这些新的值来分析粘土矿物质四面体板.
- 为了将新的度与现有的指数进行关联,以量化化学图表.
主要方法:
- 图形理论化学结构的转换成图形.
- 基于顶点度 (价值) 的新型边加权的开发.
- 这些输入的应用和与已建立的基于价值的拓指数的相关性.
主要成果:
- 引入新的边缘以度为基础的.
- 证明新型和现有拓索引之间的相关性.
- 将这些输入量应用于粘土矿物质四面体板进行分析.
结论:
- 开发的边缘加权输入量为量化化学图提供了一种新的方法.
- 这些度与已建立的基于价值的拓指数相关,提供了补充的分析能力.
- 这项研究通过图形理论和度测量促进了对化学结构的更深入的理解.
相关概念视频
Crystal Field Theory - Tetrahedral and Square Planar Complexes
43.1K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
43.1K
Entropy and Solvation
7.1K
The process of surrounding a solute with solvent is called solvation. It involves evenly distributing the solute within the solvent. The rule of thumb for determining a solvent for a given compound is that like dissolves like. A good solvent has molecular characteristics similar to those of the compound to be dissolved. For example, polar solutions dissolve polar solutes, and apolar solvents dissolve apolar solutes. A polar solvent is a solvent that has a high dielectric constant (ϵ...
7.1K
Entropy and the Second Law of Thermodynamics
2.9K
The second law of thermodynamics can be stated quantitatively using the concept of entropy. Entropy is the measure of disorder of the system.
The relation between entropy and disorder can be illustrated with the example of the phase change of ice to water. In ice, the molecules are located at specific sites giving a solid state, whereas, in a liquid form, these molecules are much freer to move. The molecular arrangement has therefore become more randomized. Although the change in average...
The relation between entropy and disorder can be illustrated with the example of the phase change of ice to water. In ice, the molecules are located at specific sites giving a solid state, whereas, in a liquid form, these molecules are much freer to move. The molecular arrangement has therefore become more randomized. Although the change in average...
2.9K
Entropy
30.4K
Salt particles that have dissolved in water never spontaneously come back together in solution to reform solid particles. Moreover, a gas that has expanded in a vacuum remains dispersed and never spontaneously reassembles. The unidirectional nature of these phenomena is the result of a thermodynamic state function called entropy (S). Entropy is the measure of the extent to which the energy is dispersed throughout a system, or in other words, it is proportional to the degree of disorder of a...
30.4K
Third Law of Thermodynamics
19.1K
A pure, perfectly crystalline solid possessing no kinetic energy (that is, at a temperature of absolute zero, 0 K) may be described by a single microstate, as its purity, perfect crystallinity,and complete lack of motion means there is but one possible location for each identical atom or molecule comprising the crystal (W = 1). According to the Boltzmann equation, the entropy of this system is zero.
19.1K
Entropy within the Cell
10.8K
A living cell's primary tasks of obtaining, transforming, and using energy to do work may seem simple. However, the second law of thermodynamics explains why these tasks are harder than they appear. None of the energy transfers in the universe are completely efficient. In every energy transfer, some amount of energy is lost in a form that is unusable. In most cases, this form is heat energy. Thermodynamically, heat energy is defined as the energy transferred from one system to another that...
10.8K


