M.DynaMix Studies of Solvation, Solubility and Permeability

Abstract

Molecular Dynamics is a two-volume compendium of the ever-growing applications of molecular dynamics simulations to solve a wider range of scientific and engineering challenges. The contents illustrate the rapid progress on molecular dynamics simulations in many fields of science and technology, such as nanotechnology, energy research, and biology, due to the advances of new dynamics theories and the extraordinary power of today's computers. This second book begins with an introduction of molecular dynamics simulations to macromolecules and then illustrates the computer experiments using molecular dynamics simulations in the studies of synthetic and biological macromolecules, plasmas, and nanomachines. Coverage of this book includes: Complex formation and dynamics of polymers Dynamics of lipid bilayers, peptides, DNA, RNA, and proteins Complex liquids and plasmas Dynamics of molecules on surfaces Nanofluidics and nanomachines How to referenceIn order to correctly reference this scholarly work, feel free to copy and paste the following:

Theoretical and Experimental Study of the Excess Thermodynamic Properties of Highly Nonideal Liquid Mixtures of Butanol Isomers + DBE

“…In this context, MD simulations can provide detailed information on the atomistic-level structure and dynamics of molecular liquids, their mixtures, − their solvating properties, , and the microstructural and dynamical heterogeneity of mixture of solvents of various degrees of complexity. − As discussed in the computer simulation Section , our MD computer simulations satisfactorily reproduce the H E trends of 1- and 2-butanol + DBE mixtures, and thus, we can proceed to investigate the structures of the simulated liquids and liquid mixtures with the aim of understanding the molecular origin of the observed difference in the H E .…”

MD simulations explain the excess molar enthalpies in pseudo-binary mixtures of a choline chloride-based deep eutectic solvent with water or methanol

“…The ChCl-based DESs themselves are characterized by considerable microstructural complexity ( Spittle et al, 2022 ), in which different interaction modes among components are possible; in fact, these DESs have been described as an “alphabet soup” of hydrogen bonding (“H-bonding”) interactions ( Ashworth et al, 2016 ). Computational techniques, and classical Molecular Dynamics (MD) simulations in particular, have been extensively employed to study the solvation of simple or complex solutes ( Laaksonen et al, 2012 ; Engelbrecht et al, 2018 ), the structural organization in liquids and ILs ( Wang Y.-L. et al, 2020 ; Engelbrecht et al, 2022 ), and to rationalize their experimentally observed properties ( Mariani et al, 2017 ; Demurtas et al, 2021 ; Lengvinaitė et al, 2021 ). These computational methods are also increasingly used to study DESs and DES-containing systems ( Velez and Acevedo, 2022 ), often in combination with experimental methods ( Hansen et al, 2021 ; Spittle et al, 2022 ).…”