设计师对对统计失序的多粒子系统与新的属性
Haina Wang1, Salvatore Torquato2,3
1Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA.
The Journal of chemical physics
|January 31, 2024
概括
研究人员为无序系统中的对相关性和结构因子开发了新的分析函数. 这扩大了设计具有可调节性质的材料和理解复杂的多粒子行为的工具包.
科学领域:
- 统计力学 统计力学
- 凝聚物质物理学 凝聚物质物理学
- 材料科学 材料科学 材料科学
背景情况:
- 在无序的多粒子系统中,对对应函数 (g2(r)) 和结构因子 (S(k)) 的确切分析形式很少.
- 扩展这些知识对于基本的理解和材料设计的实际应用至关重要.
研究的目的:
- 为各种无序系统在直接和里埃空间中生成多样化的分析对函数集.
- 为了使许多粒子系统的设计具有特定的相关性,从超均到反超均状态.
- 通过控制它们的对统计,为材料的反向设计提供工具.
主要方法:
- 开发一种高效的反向算法,以确定匹配目标g2{\displaystyle g2}r) 和S{\displaystyle S}k) 形式的平衡状态.
- 对于在正温度下对相互作用的系统,在三个欧几里德维度中应用算法.
- 探索表现出超均性,临界点行为,自我相似统计和聚合物模型的系统.
主要成果:
- 设计了广泛的可实现对函数,涵盖了超均,非超均和反超均系统.
- 在已知的正温度平衡状态中证明了最强的超均性质.
- 识别了不属于伊辛普普遍性类的临界点系统和具有富里埃变换不变对统计的系统.
- 展示了一种实验可行的聚合物模型,并确定了转化顺序和自我扩散系数 (D) 之间的反向关系.
结论:
- 开发的分析函数和反向算法显著扩大了对统计数据库,用于无序系统.
- 这种方法通过精确调整对相关性来促进具有量身定制的物理和化学性质的材料的反向设计.
- 该方法允许创建具有广泛的转化顺序和扩散特征的系统.
更多相关视频
08:04Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
8.4K
10:52Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
12.8K
相关概念视频
01:02¹H NMR: Interpreting Distorted and Overlapping Signals
1.0K
Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
1.0K
03:06The Pauli Exclusion Principle
37.3K
The arrangement of electrons in the orbitals of an atom is called its electron configuration. We describe an electron configuration with a symbol that contains three pieces of information:
37.3K
02:39Entropy
30.2K
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...
30.2K
01:10Polymers: Molecular Weight Distribution
3.4K
For any given polymer, the weight average molecular weight (Mw) is higher than, if not equal to, the number average molecular weight (Mn). The only situation in which the weight average molecular weight and the number average molecular weight are equal is when a polymer consists only of chains with equal molecular weight. However, this never happens in a synthetic polymer, since it is difficult to control the polymerization process up to a molecular level with accuracy to a hundred percent.
3.4K
04:01VSEPR Theory and the Effect of Lone Pairs
42.3K
Effect of Lone Pairs of Electrons on Molecule Geometry
42.3K
01:24Van der Waals Interactions
63.9K
Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
63.9K