Boundary condition for a combined system including crystal and amorphous structure?

02 February 2019 1 4K Report

Dear researchers,

I want to perform a DFT simulation on a combined system including a crystal (MnO2) and an amorphous (water) structures. How can I apply boundary condition on it? Thank you.

Regards,

Mina

Sinhué López

The periodic conditions should be defined by the crystal part of MnO2.

Badges
Science topic

More Mina Sedighi's questions See All

Can anyone send me .CIF file of delta-MnO2?

Dear all, I am trying to find Crystallographic Information File (CIF) of delta-MnO2 but unfortunately I could not find that. Can anyone send me .CIF file of delta-MnO2? Regards, Mina

11 December 2018 3,171 3 View

How one can get pdb format of a molecule from X-ray diffraction?

Dear all, I need the pdb structure of porcine skin gelatin or collagen, but I coul not find it anywhere, even in PDB data bank. How can I extract PDB structure file of this material from XRD...

10 November 2018 9,375 4 View

How to assign atomic charge in PCFF or COMPASS force fields?

Dear all, I am using msi2lmp to build my lammps data file with PCFF force field. I have been confused about the atomic charge assigned by PCFF. Considering the concept of bond charge increment, I...

06 July 2018 9,884 0 View

How can I convert .lib to .off file format of MD force fields to use in material studio modules??

I am using sorption module of material studio software. This module can read .off format of force fields. I have a .lib force field file format of reaxff which needs to be converted to .OFF one....

01 February 2018 3,114 2 View

How can I apply periodic boundary condition in two of three dimensions in sorption or forcite of material studio?

I want to implement a sorption task with material studio. PBC in two dimensions of x and y is favorable. How can I perform this in material studio?

06 July 2017 6,173 0 View

What are the diferences between nanoparticle@MOF core shell structure and MOFs doped with nanoparticle?

Are they the same? or different?

11 December 2016 6,055 0 View

Regarding LBM in Boiling?

What should be the equation for halfway bounce back boundary condition for flow field with forcing term?

08 August 2024 7,938 1 View

How can I apply boundary conditions in an orthotropic steel deck numerical model using ABAQUS software?

I am trying to simulate vehicular loading on an orthotopic steel deck bridge section in ABAQUS software. The red arrow mark in the attached figure indicates the direction in which the vehicle will...

08 August 2024 719 0 View

Is changing the medium during the experiment overestimate the results?

I am experimenting with cancer and non-cancer cells in a 12-well plate for 4 days with a seeding density 1*10^4/well, however, I noticed that the control group growth rate slows down on D3. Should...

07 August 2024 2,283 2 View

Is it possible to plot the atom-projected band structure using GPAW?

Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...

07 August 2024 269 3 View

Should I include H atom into C3N5 when i am doing DFT modelling?

Hi all, my experimental XPS results shown that my C3N5 sample consists of N-H bond, hence in this case I should incorporate the N-H bond into my DFT modelling. However, I do notice several papers...

07 August 2024 8,414 2 View

How to understand this crystallographic phenomenon of low temperature crystals in zeolite?

During low-temperature testing, new diffraction peaks that appear could be indicative of several phenomena. In one of our tests, we observed notable new peaks around 40° and 45° in a specific...

06 August 2024 726 3 View

Are there instances where molecules with larger molecular weights exhibit greater mobility than those with smaller molecular weights?

Hi, I know that low molecular weight (MW) molecules generally tend to have higher mobility, while high molecular weight molecules tend to have lower mobility. However, in my experimental...

06 August 2024 1,495 2 View

Are there any good simple systems or platforms to recommend?

In order to show people the beauty of control and enhance enthusiasm for learning control theories, are there any good simple systems or platforms to recommend?

05 August 2024 10,034 1 View

For an in-vitro drug release study, what molecular weight cut-off (MWCO) dialysis bag is required for a 117 kDa protein?

kindly reply me. Thanking you in advance.

05 August 2024 7,727 4 View

Why do exism movements become permanent dictatorship threats within liberal democracy thinking under majority rule-independent rule of law system?

Exism movements after gaining power within liberal democracies under majority rule and independent rule of law system become permanent dictatorship threats, but why this is the case is not clear...

04 August 2024 8,125 3 View