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Complex, multicomponent, solutions have often been studied solely through the lens of specific applications of interest. Yet advances to both simulation methodologies (enhanced sampling, etc.) and analysis techniques (network analysis algorithms and others), are creating a trove of data that reveal transcending characteristics across vast compositional phase space. This perspective discusses technical considerations of the reliable and accurate simulations of complex solutions, followed by the advances to analysis algorithms that elucidate coupling of different length and timescale behavior (hierarchical phenomena). The different manifestations of hierarchical phenomena are presented across an array of solution environments, emphasizing fundamental and ongoing science questions. With a more advanced molecular understanding in hand, a quintessential application (solvent extraction) is discussed, where significant opportunities exist to re-imagine the technical scope of an established technology.
This article was published in the following journal.
Name: Physical chemistry chemical physics : PCCP
The terahertz spectrum encodes information about dynamics, structure and intermolecular interactions of liquids, being probed both experimentally and computationally by techniques such as Raman and fa...
Emerging evidence suggests that a genetic variant can affect multiple phenotypes, especially in complex human diseases. Therefore, joint analysis of multiple phenotypes may offer new insights into dis...
Simulation can serve as an effective educational method to provide experience and opportunities to learn about the nursing management of clinical cases in a secure environment. Numerous debriefing met...
Molecular dynamics (MD) simulation is a popularly used computational tool to compute microscopic and macroscopic properties of a variety of systems including liquids, solids, biological systems, etc. ...
The dielectric strength of cellulose-liquid composites is always about several times higher than that of the cellulose paper and insulating liquids. However, this experimental phenomenon has not yet b...
The aim of this study is to analyze all of the variables with a Hierarchical Cluster Analysis of Multivariate Statistical Methods to obtain more sensitive results, and also to add a new di...
This study is part of a larger grant, for which the overall goal is to collect measurements of liquid flow through the oropharynx (i.e., mouth and throat) during swallowing.The focus of th...
Simulation is used to teach undergraduate and postgraduate healthcare professionals, however it is not known how best to use this resource. Using qualitative methods, this study aims to in...
Objective Sedation is a depression of consciousness varies between anxiolysis and general anesthesia. It is used to facilitate diagnostic tests and minor surgeries. Respiratory complicatio...
Vulnerability to psychologic distress induced by in situ simulation. Objectives: Psychological evaluation at short and long term on working satisfaction, mental health, and acute stress a...
A chemistry-based technology in which sets of reactions, for solution or solid-phase synthesis, are used to create molecular libraries for analysis of compounds on a large scale.
A computer simulation technique that is used to model the interaction between two molecules. Typically the docking simulation measures the interactions of a small molecule or ligand with a part of a larger molecule such as a protein.
Methods used for the chemical synthesis of compounds. Included under this heading are laboratory methods used to synthesize a variety of chemicals and drugs.
A graphic device used in decision analysis, series of decision options are represented as branches (hierarchical).
The study of CHEMICAL PHENOMENA and processes in terms of the underlying PHYSICAL PHENOMENA and processes.
A diagnostic test is any kind of medical test performed to aid in the diagnosis or detection of disease. For example: to diagnose diseases to measure the progress or recovery from disease to confirm that a person is free from disease Clin...