The Solvation Energy Of Ions In A Stockmayer Fluid
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The Solvation Energy Of Ions In A Stockmayer Fluid
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Author :
language : en
Publisher:
Release Date : 2019
The Solvation Energy Of Ions In A Stockmayer Fluid written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019 with categories.
Abstract : The solvation of ions in polar solvents has been a long studied system since the early twentieth century. A common technique to calculate the energy associated with ion solvation is the Born Solvation energy equation. This equation assumes an ion is placed in an incompressible, homogeneous dielectric, which is not necessarily representative of a real system. In this work the Stockmayer Fluid Model is used in a molecular dynamics simulation through the software LAMMPS to check the quantitative correctness of the Born equation. It is also shown how solvation energies of ions placed in polymerized and non-polymerized solvents differ. It is shown that solvation energies in non-polymerized solvents are less negative than the predicted Born Solvation energy due to dielectric saturation effects, but are qualitatively similar. Solvation energies of polymerized solvents differ greatly from non-polymerized solvents and the predicted Born Solvation Energy. The reason for this is speculated to be due to compressibility of the solvents or structural and dipolar effects from polymer chains. It is also shown that the Stockmayer Fluid Model can be used to accurately predict experimental results for non-polymeric solvents.
Dynamics Of Ion Solvation In A Stockmayer Fluid
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Author :
language : en
Publisher:
Release Date : 1992
Dynamics Of Ion Solvation In A Stockmayer Fluid written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1992 with categories.
Molecular dynamics computer simulations were performed to study the dynamics of the ionic solvation in a Stockmayer fluid. The simulations show that the solvent relaxation proceeds in two time regimes. Most of the relaxation occurs in a short time period during which the relaxation process can be described by a gaussian function. The long time regime can be described by an exponential relaxation. The decay exponent of the relaxation function in this regime is the same as the exponent describing the decay of the single dipole correlation function. In addition, the contribution of the rotational and translational modes of the solvent to the energy relaxation was investigated. It was found that when the rotational mode is the dominant mode of the solvent motion the relaxation occurs from the outside-in, in accordance with the Onsager snowball picture. When the influence of the translational mode is increased the Onsager picture breaks down.
Ion Solvation
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Author : Y. Marcus
language : en
Publisher: John Wiley & Sons
Release Date : 1985
Ion Solvation written by Y. Marcus and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 1985 with Science categories.
Chemical reactions generally take place in solution and often involve ions. The behaviour of ions in solution, manifested through ion solvation, is therefore of prime interest in chemistry. This book considers in depth the phenomenology of ion solvation and the models and interpretations that have been proposed as the physical causes for the observed phenomena. It contains a thorough discussion of the statistical thermodynamic background of the solvation process from which a discussion of the actual thermodynamics is developed. This, in turn, serves as a background to the structural and kinetic features of ion solvation.
Single Ion Solvation
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Author : Philippe Hünenberger
language : en
Publisher: Royal Society of Chemistry
Release Date : 2011
Single Ion Solvation written by Philippe Hünenberger and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011 with Science categories.
Ions are ubiquitous in chemical, technological, ecological and biological processes. Characterizing their role in these processes requires in the first place the evaluation of the thermodynamic parameters associated with the solvation of a given ion. However, due to the constraint of electroneutrality, the involvement of surface effects and the ambiguous connection between microscopic and macroscopic descriptions, the determination of single-ion solvation properties via both experimental and theoretical approaches turns out to be a very difficult and highly controversial problem. This unique book provides an up-to-date, compact and consistent account of the research field of single-ion solvation thermodynamics that has over one hundred years of history and still remains largely unsettled. By reviewing the various approaches employed to date, establishing the relevant connections between single-ion thermodynamics and electrochemistry, resolving conceptual ambiguities, and giving an exhaustive data compilation (in the context of alkali and halide hydration), this book provides a consistent synthesis, in-depth understanding and clarification of a large and sometimes very confusing research field. Single-Ion Solvation: Experimental and Theoretical Approaches to Elusive Thermodynamic Quantities is primarily aimed at researchers (professors, postgraduates, graduates, and industrial researchers) concerned with processes involving ionic solvation properties (these are ubiquitous, eg. in physical/organic/analytical chemistry, electrochemistry, biochemistry, pharmacology, geology, and ecology). Because of the concept definitions and data compilations it contains, it is also a useful reference book to have in a university library. Finally, it may be of general interest to anyone wanting to learn more about ions and solvation.
Ions In Solution
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Author : Ronald Wilfrid Gurney
language : en
Publisher:
Release Date : 1962
Ions In Solution written by Ronald Wilfrid Gurney and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1962 with Ions categories.
Interfacial Ion Density Profiles In A Model Polar Solvent
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Author : Bradley Scott Compton
language : en
Publisher:
Release Date : 2006
Interfacial Ion Density Profiles In A Model Polar Solvent written by Bradley Scott Compton and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006 with categories.
Solvation Energy Of Ions In Dipolar Solvents
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Author : F. Garisto
language : en
Publisher:
Release Date : 1983
Solvation Energy Of Ions In Dipolar Solvents written by F. Garisto and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1983 with categories.
Ions In Water Free Energies Surface Effects And Geometrical Constraints
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Author :
language : en
Publisher:
Release Date : 2002
Ions In Water Free Energies Surface Effects And Geometrical Constraints written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2002 with categories.
In this work, we present our results for ion solvation in finite and infinite water clusters. Molecular Dynamic simulations are used to connect the fundamental macroscopic quantities such as free energy, internal energy and entropy with the underlying microscopic description. Molecular dynamics studies complement experimental results and lead to a deeper insight into the solvation and diffusion of ionic species. Beyond its intrinsic interest, the ion solvation problem has practical relevance because of its role as ideal model system with which to construct and test ion-water interaction potentials. The ionic charging free energy is a very sensitive probe for the treatment of electrostatics in any given simulation setting. In this work, we present methods to compute the ionic charging free energy in systems characterized by atomic charges, and higher-order multipoles, mainly dipoles and quadrupoles. The results of these methods under periodic boundary conditions and spherical boundary conditions are then compared. For the treatment of spherical boundary conditions, we introduce a generalization of Gauss' law that links the microscopic variables to the relevant thermodynamic quantities. Ionic solvation in finite clusters is a problem relevant for many areas of chemistry and biology, such as the gas-liquid interface of tropospheric aerosol particles, or the interphase between water and proteins, membranes, etc. Careful evaluations of the free energy, internal energy and entropy are used to address controversial or unresolved issues, related to the underlying physical cause of surface solvation, and the basic assumptions that go with it. Our main conclusions are the following: (i) The main cause of surface solvation of a single ion in a water cluster is both water and ion polarization, coupled to the charge and size of the ion. Interestingly, the total energy of the ion increases near the cluster surface, while the total energy of water decreases. Also, our analysis cl.
Scientific And Technical Aerospace Reports
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Author :
language : en
Publisher:
Release Date : 1992
Scientific And Technical Aerospace Reports written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1992 with Aeronautics categories.
Mesoscale Modeling In Chemical Engineering Part Ii
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Author :
language : en
Publisher: Academic Press
Release Date : 2016-02-16
Mesoscale Modeling In Chemical Engineering Part Ii written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-02-16 with Technology & Engineering categories.
Mesoscale Modeling in Chemical Engineering, a volume in the Advances in Chemical Engineering series provides the reader with personal views of authorities in the field. Subjects covered are not limited to the classical chemical engineering disciplines, with contributions connecting chemical engineering to related scientific fields, thus providing new ideas for additional thought. The book balances well developed areas such as process industry, transformation of materials, energy, and environmental issues with areas where applications of chemical engineering are more recent or emerging. Contains reviews by leading authorities in the respective areas Presents Up-to-date reviews of latest techniques in modeling of catalytic processes Includes a mix of US and European authors, as well as academic/industrial/research institute perspectives Contains the critical connections between computation and experimental methods