Direct calculation of mutual diffusion coefficients of binary system using non-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

Thermal conductivity calculation of magnetite using molecular dynamics simulation

In the current research, thermal conductivity of magnetite (Fe3O4) has been calculated using molecular dynamic simulation. The rNEMD Molecular Dynamics Method provided in the LMMPS package is used for the simulation of the thermal conductivity. The effects of magnetite layer size and temperature on the thermal conductivity have been investigated. The numerical results have...

متن کامل

Calculation of Physical Properties of the Methanol-Water Mixture Using Molecular Dynamics Simulation

In this study some properties ofthe methanol-water mixture such as diffusivity, density, viscosity, and hydrogen bonding were calculated at different temperatures and <span style="font-size: 10pt; colo...

متن کامل

Self-diffusion and Binary Maxwell-Stefan Diffusion Coefficients of Quadrupolar Real Fluids from Molecular Simulation

Selfand binary Maxwell-Stefan diffusion coefficients were determined by equilibrium molecular dynamics simulations with the Green-Kubo method. This study covers selfdiffusion coefficients at liquid states for eight pure fluids, i.e. F2, N2, CO2, CS2, C2H6, C2H4, C2H2 and SF6 as well as Maxwell-Stefan diffusion coefficients for three binary mixtures N2+CO2, N2+C2H6 and CO2+C2H6. The fluids were ...

متن کامل

Wettability of boron monolayer using molecular dynamics simulation method

Over the past years, two-dimensional materials such as graphene, phosphorene, silicene, and boron-nitride have attracted the attention of many researchers. After the successful synthesis of graphene, due to its many new applications, researches began to produce nanosheets from other elements, and among these elements, boron was one of the options. In the periodic table of elements, boron is ahe...

متن کامل

Molecular dynamics simulation of a binary mixture lubricant for use in hard disk interfaces

In Hard Disk Drives (HDD), it is necessary to decrease the Flying Height (FH) between the head and the disk (currently, FH is around 3-5 nm) so as to increase recording densities. Retaining the solid lubricant has become a difficult proposition owing to intermittent contact between the surfaces. ZTMD and Z are used as solid lubricant to lubricate these interfaces. In this paper, the behavior of...

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: Fluid Phase Equilibria

سال: 2015

ISSN: 0378-3812

DOI: 10.1016/j.fluid.2015.05.029