Universal Tight Binding Model for Chemical Reactions in Solution and at Surfaces: II Analysis of Solvent Polarizability, Mixing and Diffusivity

نویسندگان

  • A. Y. Lozovoi
  • T. J. Sheppard
  • D. L. Pashov
  • J. J. Kohanoff
  • A. T. Paxton
چکیده

Citing this paper Please note that where the full-text provided on King's Research Portal is the Author Accepted Manuscript or Post-Print version this may differ from the final Published version. If citing, it is advised that you check and use the publisher's definitive version for pagination, volume/issue, and date of publication details. And where the final published version is provided on the Research Portal, if citing you are again advised to check the publisher's website for any subsequent corrections.

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Calculation for Energy of (111) Surfaces of Palladium in Tight Binding Model

In this work calculation of energetics of transition metal surfaces is presented. The tight-binding model is employed in order to calculate the energetics. The tight-binding basis set is limited to d orbitals which are valid for elements at the end of transition metals series. In our analysis we concentrated on electronic effects at temperature T=0 K, this means that no entropic term will be pr...

متن کامل

Pseudo Steady State Gas Flow in Tight Reservoir under Dual Mechanism Flow

Gas reservoirs with low permeability (k<0.1 mD) are among the unconventional reservoirs and are commonly termed as "Tight Gas Reservoirs". In conventional gas reservoirs that have high permeability, the flow of gas is basically controlled by the reservoir permeability and it is calculated using the Darcy equation. In these reservoirs, gas flow due to gas diffusion is ignored compared to Dar...

متن کامل

Universal tight binding model for chemical reactions in solution and at surfaces. I. Organic molecules.

As is now well established, a first order expansion of the Hohenberg-Kohn total energy density functional about a trial input density, namely, the Harris-Foulkes functional, can be used to rationalize a non self consistent tight binding model. If the expansion is taken to second order then the energy and electron density matrix need to be calculated self consistently and from this functional on...

متن کامل

A Theory of Electron Transfer and Steady-State Optical Spectra of Chromophores with Varying Electronic Polarizability

Electron transfer (ET) reactions and optical transitions are considered in chromophores with both the dipole moment and the electronic polarizability varying with the transition. An exact solution for reaction free energy surfaces of ET along a reaction coordinate has been obtained in the Drude model for the solute and solvent polarizabilities. The ET surfaces manifest the following effects of ...

متن کامل

Universal tight binding model for chemical reactions in solution and at surfaces. III. Stoichiometric and reduced surfaces of titania and the adsorption of water.

We demonstrate a model for stoichiometric and reduced titanium dioxide intended for use in molecular dynamics and other atomistic simulations and based in the polarizable ion tight binding theory. This extends the model introduced in two previous papers from molecular and liquid applications into the solid state, thus completing the task of providing a comprehensive and unified scheme for study...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

عنوان ژورنال:

دوره   شماره 

صفحات  -

تاریخ انتشار 2017