Partial molar enthalpies and reaction enthalpies from equilibrium molecular dynamics simulation

نویسندگان
چکیده

برای دانلود باید عضویت طلایی داشته باشید

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

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Partial molar enthalpies and reaction enthalpies from equilibrium molecular dynamics simulation.

We present a new molecular simulation technique for determining partial molar enthalpies in mixtures of gases and liquids from single simulations, without relying on particle insertions, deletions, or identity changes. The method can also be applied to systems with chemical reactions. We demonstrate our method for binary mixtures of Weeks-Chandler-Anderson particles by comparing with convention...

متن کامل

Standard molar enthalpies of formation of sodium alkoxides

The molar enthalpies of solution of sodium in methanol, ethanol, and n-propanol and of sodium alkoxides in their corresponding alcohols were measured at T = 298.15 K using an isoperibol solution calorimeter. From these results and other auxiliary data, the standard molar enthalpies of formation DfH mðRONa; crÞ of sodium methoxide, sodium ethoxide, and sodium n-propoxide were calculated and foun...

متن کامل

Relative Binding Enthalpies from Molecular Dynamics Simulations Using a Direct Method

The potential for reliably predicting relative binding enthalpies, ΔΔE, from a direct method utilizing molecular dynamics is examined for a system of three phosphotyrosyl peptides binding to a protein receptor, the Src SH2 domain. The binding enthalpies were calculated from the potential energy differences between the bound and the unbound end-states of each peptide from equilibrium simulations...

متن کامل

Predicting enthalpies of molecular substances: application to LiBH4.

For molecular substances exhibiting harmonic and nonharmonic vibrations, we present a first-principles approach to predict enthalpy differences between phases at finite temperatures, including solid-solid and melting. We apply it to the complex hydride LiBH4. Using ab initio molecular dynamics, we predict a structure for the high-T solid phase of lithium borohydride, and we propose an approxima...

متن کامل

otal phase change entropies and enthalpies . An update on fusion enthalpies nd their estimation ames

This compendium summarizes the fusion enthalpies of approximately 1000 new measurements. A group additivity method developed to estimate the total phase change entropies and enthalpies of organic solids is updated, applied to the new data and the results are compared. The uncertainties associated ccepted 14 May 2009 vailable online 23 May 2009

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

ژورنال

عنوان ژورنال: The Journal of Chemical Physics

سال: 2014

ISSN: 0021-9606,1089-7690

DOI: 10.1063/1.4896939