How can I simulate the diffusion of impurities (i.e., H, He,...) in metals by kinetic monte carlo (kMC)?

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How can I distinguish a stacking fault and twin of BBC in molecular dynamics simulation?

Hi all, I have problem in distinguishing stacking fault and twin boundary of bcc Fe in MD simulations. I use nanoindentation to deform the Fe bulk, and obtain the microstructure by filtering the...

31 December 2015 2,602 3 View

How to define an ellipsoidal region in LAMMPS simulations?

Hi guys, I want to know how to difine an ellipsoidal region in LAMMPS. I know the "region" command can only difine block, sphere, cylindrical, cone,.... However, I am wondering is there some other...

01 February 2015 7,153 7 View

Is there a free software to prepare LAMMPS input file?

I know LAMMPSfe, but it is a little expensive for a student. MedeA and MAPS are more expensive.

10 November 2014 3,874 13 View

Is it possible that a bcc metal transforms into a structure including both fcc and hcp under shock loading?

According to molecular dynamics simulation.

02 March 2014 4,612 3 View

How do I make a potential file for LAMMPS simulation if I already know all the parameters of Exponent-6 potential?

For instance, are there some professional softwares to do this?

02 March 2014 7,577 12 View

Is there a pre-distributed Linux system for scientific calculations?

Like this CAELinux, www.caelinux.com/. Is there an open source LiveDVD Linux distribution with pre-installed open source software, such as ABINIT, psi-k, quantum espresso, lammps, ASE and so on?...

08 September 2013 1,563 9 View

How to calculate thermodynamic properties with CASTEP?

09 October 2012 3,251 11 View

• What the possible Persistent Organic Pollutants and Heavy metals present in fluorspar, sediments, and water bodies around its mining area?

Approximate concentrations are require in compared with the WHO permissible limts

11 August 2024 2,723 1 View

What are the fundamental ideas of Monte Carlo dimensionality estimation, compared to Rasch residuals PCA?

I read an interesting article from Christensen (2007): A Monte Carlo approach to unidimensionality testing in polytomous rasch models. But do you have some further thoughts or maybe other...

08 August 2024 4,245 0 View

"A Markov-like Model for Patient Progression"?

A Markov-like Model for Patient Progression" Markov Chain Monte Carlo (MCMC) Markov Chain Monte Carlo (MCMC) is a powerful computational technique used to draw samples from a probability...

05 August 2024 10,079 0 View

Why is the molecule's orientation with an electric field affect polarizability?

Why is the molecule's orientation with an electric field affect polarizability? Electrons are diffuse enough to be independent with respect to orientation and effect of electric field on...

03 August 2024 7,843 1 View

How can I find access to heavy metal reference doses from the EPA and WHO websites?

Reference dose and Maximum acceptable concentrations HMs

03 August 2024 8,230 4 View

CAD File of human's & rat's respiratory airways ?

Dear all, I am working on particle deposition in human's & rat's respiratory airways using CFD and I am looking for the 3D CAD file for my simulations (STEP or IGES format). If somone has such...

29 July 2024 1,092 2 View

MDCI module in Orca software?

Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...

21 July 2024 1,632 0 View

What is wrong with my input file?

im studing gaussian 16 with reading paper about I-131 Metaiodobenzylguanidine in the paper "In a similar vein, nuclear magnetic resonance shielding values were investigated using the widely...

16 July 2024 6,040 4 View

I came across oscillations in a pressure profile for a pipeline flow along the axis of a cylinder, how do I prove that these are not numerical err?

In terms of CFD, we often analyze the stability of the error using Von-Neumann analysis, especially for FDM based problems. Should we follow the same approach for a compressible fluid flow using FVM ?

13 July 2024 6,296 5 View

Which book and outline do you recommend for computational physics course for BS level ?

students already took 1. numerical methods 2. programming language 3. Probability and statistics

09 July 2024 6,271 3 View