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Questions related from Jiaqi Wang
I have added an acetyl group to the N-terminus of a peptide using CHARMM-GUI's PDB reader. I uploaded a PDB of the peptide and then get to the "Manipulate PDB" page, then I used "Terminal Group...
14 July 2023 3,624 0 View
The Green-kubo method has been broadly used to calculate the thermal conductivity of 2D materials such as single layer graphene (SLG), however, there is a "V" term in the Green-Kubo method. What...
08 May 2019 6,383 1 View
Do we have to consider the translational symmetry when constructing a POSCAR for VASP? For example, I have a conventional FCC unit cell containing 14 atoms (8 on corners and 6 on the face)....
06 March 2019 1,663 3 View
What's the difference in calculating the enthalpy of formation and enthalpy of mixing of Fe-Cr-Ni alloy? (Assume the wt% is 27%, 50% and 23% respectively). Thanks!
31 July 2017 554 3 View
I am working on a project with Cr2O3 system using the molecular dynamics simulation. I searched as many papers as I can to look for the Buckingham potential parameters of Cr2O3 system. The...
15 March 2017 10,008 5 View
I am trying to use the DFT software such as Quantum espresso or VASP to study the grain boundary effect on the thermal and electrical transport properties of alloy. However, I am not sure what...
01 November 2016 293 3 View
I did a simulation on the melting process of Cu nanoparticle. I found that the Cu NP starts to from the shell and gradually propagates to the inner core, but when the temperature approaches the...
22 March 2016 9,432 3 View
