Molecular Dynamics Simulations Of Ice Water And Lipid Interfaces
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The Ice/Water Interface
Author | : A. D. J. Haymet |
Publisher | : |
Total Pages | : 3 |
Release | : 1998 |
Genre | : Chemical engineering |
ISBN | : |
Molecular Simulations of Supercooled Water at the Interface with Lipid Bilayers
Author | : Christopher Malcolm Miles |
Publisher | : |
Total Pages | : 0 |
Release | : 2023 |
Genre | : Bilayer lipid membranes |
ISBN | : |
Structures and Dynamics of Interfacial Water
Author | : Fujie Tang |
Publisher | : Springer |
Total Pages | : 93 |
Release | : 2019-06-20 |
Genre | : Science |
ISBN | : 9811389659 |
This book focuses on the study of the interfacial water using molecular dynamics simulation and experimental sum frequency generation spectroscopy. It proposes a new definition of the free O-H groups at water-air interface and presents research on the structure and dynamics of these groups. Furthermore, it discusses the exponential decay nature of the orientation distribution of the free O-H groups of interfacial water and ascribes the origin of the down pointing free O-H groups to the presence of capillary waves on the surface. It also describes how, based on this new definition, a maximum surface H-bond density of around 200 K at ice surface was found, as the maximum results from two competing effects. Lastly, the book discusses the absorption of water molecules at the water–TiO2 interface. Providing insights into the combination of molecular dynamics simulation and experimental sum frequency generation spectroscopy, it is a valuable resource for researchers in the field.
Molecular Dynamics Simulation
Author | : Giovanni Ciccotti |
Publisher | : MDPI |
Total Pages | : 627 |
Release | : 2018-10-08 |
Genre | : Science |
ISBN | : 3906980650 |
Printed Edition of the Special Issue Published in Entropy
Structures and Dynamics of Interfacial Water
Author | : Fujie Tang |
Publisher | : |
Total Pages | : |
Release | : 2019 |
Genre | : Biological interfaces |
ISBN | : 9789811389665 |
This book focuses on the study of the interfacial water using molecular dynamics simulation and experimental sum frequency generation spectroscopy. It proposes a new definition of the free O-H groups at water-air interface and presents research on the structure and dynamics of these groups. Furthermore, it discusses the exponential decay nature of the orientation distribution of the free O-H groups of interfacial water and ascribes the origin of the down pointing free O-H groups to the presence of capillary waves on the surface. It also describes how, based on this new definition, a maximum surface H-bond density of around 200 K at ice surface was found, as the maximum results from two competing effects. Lastly, the book discusses the absorption of water molecules at the water-TiO2 interface. Providing insights into the combination of molecular dynamics simulation and experimental sum frequency generation spectroscopy, it is a valuable resource for researchers in the field.
Molecular Dynamics of Interfacial Phenomena at Air/ice, Air/water, and Air/salt Water Interfaces
Author | : Thilanga Prabhash Liyana Arachchi |
Publisher | : |
Total Pages | : |
Release | : 2013 |
Genre | : |
ISBN | : |
Calculating Ice-Water Interfacial Free Energy by Molecular Simulation
Author | : Richard James Handel |
Publisher | : |
Total Pages | : |
Release | : 2009 |
Genre | : |
ISBN | : |
This study presents a calculation of the free energy of the ice?water interface using molecular simulation. The method used is an adaptation of the cleaving method, introduced by Broughton and Gilmer, and subsequently enhanced by Davidchack and Laird. The calculation is direct in the sense that an interface is formed during the simulation: isolated ice and water systems are transformed, via a sequence of reversible steps, into a single system of ice and water in contact. The method is essentially computational, that is, it does not correspond to any possible physical experiment, since non-physical potential energies are introduced (and subsequently removed) during the transformation process. The adaptation of the method to water presented significant challenges, notably the avoidance of hysteresis during the transformation, and the devising of an?external? energy potential to control the position and orientation of water molecules. The results represent the first direct calculation by simulation of the solid?liquid interfacial free energy for a model of a molecular (as opposed to atomic) system.