Hierarchical phenomena in multicomponent liquids: simulation methods, analysis, chemistry

Abstract

Complex, multicomponent, liquids benefit from a hierarchical understanding of solution speciation, collective organization and dynamics.

The Middle Science: Traversing Scale In Complex Many-Body Systems

“…Pattern, or subgraph, identification is one means to identify chemically relevant species within a large ensemble present in a graph representation. Locally, algorithms that include edge distribution, spectral graph theory, and clustering have been employed to study chemical heterogeneity, for example, in multicomponent solutions and crystalline systems. , In some cases, neural networks have been implemented to learn about local environments of nodes (specifically atoms in crystals) and predict potentially new organizational structures within materials design (Figure ). However, the limited information content in traditional chemical graphs highlights an arbitrary nature of many of the choices associated with such algorithms.…”

Globular pattern formation of hierarchical ceria nanoarchitecture

“…46 Besides the kinetic process, the fluctuation of water and water-related species is critical for fully describing the entire system involving local diffusion of primary and secondary particles by Brownian motion, 47 potentially through a free hydroxide ion. 48 Furthermore, the dissipative structure is key to understanding mixed liquid-solid systems. However, these are just speculations at this time, and the validity of these theories should be checked in our subsequent work.…”

Thermodynamics of Malonamide Aggregation Deduced from Molecular Dynamics Simulations

“…In order to describe and quantify the nature of the species formed during the simulation in the organic phase, research of the relevant association’s network has been carried out. Then, we used an approach similar to the one used in refs and evaluating the global connectivity of the network formed by chosen atom pairs. This global connectivity through the prism of a sophisticated method of data analysis has been used to study the fine structure of polar solvent mixtures, − rheological properties of fluids, and chemical transformations .…”