Modelling and Simulation in Materials Science and Engineering

نویسندگان

  • Abhishek Sharma
  • Runhong Huang
چکیده

In this work we propose a new force field for modelling of adsorption of CO2, N2, O2 and Ar in all silica and Na+ exchanged Si–Al zeolites. The force field has a standard molecular-mechanical functional form with electrostatic and Lennard-Jones interactions satisfying Lorentz–Berthelot mixing rules and thus has a potential for further extension in terms of new molecular types. The parameters for the zeolite framework atom types are optimized by an iterative procedure minimizing the difference with experimental adsorption data for a number of different zeolite structures and Si:Al ratios. The new force field shows a good agreement with available experimental data including those not used in the optimization procedure, and which also shows a reasonable transferability within different zeolite topologies. We suggest a potential usage in screening of different zeolite structures for carbon capture and storage process, and more generally, for separation of other gases.

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

Emergency department resource optimisation for improved performance: a review

Emergency departments (EDs) have been becoming increasingly congested due to the combined impacts of growing demand, access block and increased clinical capability of the EDs. This congestion has known to have adverse impacts on the performance of the healthcare services. Attempts to overcome with this challenge have focussed largely on the demand management and the application of system wide p...

متن کامل

Modelling and Numerical Simulation of Cutting Stress in End Milling of Titanium Alloy using Carbide Coated Tool

Based on the cutting force theory, the cutting stress in end milling operation was predicted satisfactorily through simulation of using finite element method. The mechanistic force models were introduced in high accuracy force predictions for most applications. The material properties in the simulations were defined based on the cutting force theory, as a function of strain and strain rate wher...

متن کامل

Ten years of severe plastic deformation (SPD) in Iran, part I: equal channel angular pressing (ECAP)

The superior properties of ultrafine-grained materials fabricated by severe plastic deformation (SPD) have attracted the attention of many researchers around the world.  Among the top-ranked countries that are active in this field, Iran is interesting because of the late beginnings of SPD in this country and, subsequently, the highest rate of growth in the number of publications during the last...

متن کامل

Investigation of concentration polarization in a cross-flow nanofiltration membrane: Experiment and CFD modelling

Numerous researches have been investigated on the mass transfer phenomena and hydrodynamics for the fluid in the vicinity of the membrane surface by the mathematical modelling and simulation. Due to complexities involved in solving transport phenomena within membranes, the application of CFD simulation study for determining the concentration polarization (CP) profile in the membrane channel is ...

متن کامل

MATHEMATICAL MODELLING OF THE EFFECT OF FOAM DEGRADATION ON MOULD FILLING IN THE GREY IRON EPC PROCESS

In this investigation a new model was developed to calculate gas pressure at the melt/foam interface (Gap) resulting from foam degradation during mould filling in the Lost Foam Casting (LFC) process. Different aspects of the process, such as foam degradation, gas elimination, transient mass, heat transfer, and permeability of the refractory coating were incorporated into this model. A Computati...

متن کامل

Heat Transfer Modelling in Wide Gap Rail Thermite Welding

In the current study, a thermal model was used to investigate the effects of welding parameters on the distribution of temperature in wide gap aluminothermic rail welds. To solve the governing thermal equation, SUTCAST, a finite difference program (FDM) was employed while different aspects such as phase change and convective heat transfer in weld pool were taken into account in the numerical so...

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 2016