Mohammad Hasani

6 Questions 14 Answers 0 Followers

Questions related from Mohammad Hasani

Proper ReaxFF parametrization for the simulation of Alkali Activated Materials?

Hi, I am going to conduct some reactive MD simulations on metakaolin with alkali activators. However, LAMMPS does not have a proper forcefield file for my system. Since I am new to REACTIVE...

14 October 2024 1,523 0 View

Crystallographic data of metakaolin?

Dear Scholars and researchers, I am going to conduct a research on Metakaolin based on Molecular Dynamics simulations. But I dont have an appropriate data about the crystal structure of...

15 June 2024 9,388 0 View

What are the rules of making defects in the crystal structure of materials?

Dear researchers, As you know materials structure in nature are not 100% perfect. There are usually some sort of impurities. Now, I want to modell a crystal with defects and study its properties....

17 December 2021 2,328 6 View

Why there is Tungsten in the crystal structure of plombierite (tobermorite 14A)?

I want to conduct molecular dynamics simulations on C-S-H. To do so, I wanted to use the crystal structure of tobermorite 14 angstrom as the initial structure. The CIF file available in AMCSD...

21 September 2020 9,843 8 View

How can I create a water layer with specific thickness using "layer builder" in materials studio?

How can I create a water layer with specific thickness using "layer builder" in materials studio? Im going to create a 3 layered structure with water in between, and two crystal surfaces in sides....

18 November 2017 9,191 5 View

Where can i find different oxides crystal structure? Both the lattice constant and the atomic configurations?

I wanna use MD simulations in order to study different oxides, Like SiO2, MgO .... . From where can i get the details about their crystal structure? is there any website that i can get their ready...

14 October 2017 7,659 7 View