Whether there's reaserch concerning about the oxides decomposition by calculation?

Hello, everyone! My project focuses on the decomposition of oxides under heating and pressure, and the oxides are mainly transition metal oxides, like Fe3O4, Fe2O3, or more complex oxide MnCr2O4....

05 June 2017 4,680 4 View

How to analyze the charge density in CHG file generated by first principle molecular dynamics?

Hello, researchers. I'm now studying on the reactions between Al and Fe2O3 by first principle molecular dynamics. I have got the CHG file, then, how to export and display the charge density at...

04 May 2017 8,002 2 View

Hello, everyone! Have a discussion! Is there someone working on the study of the transition metal oxides/metal interface by ab initio calculation?

04 May 2017 4,479 2 View

How to treat higher temperature setting in ab initio md?

Hello, everyone! We know that increasing temperature in ReaxFF MD is one of the common ways to simulate some certain reactions. But due to the limit of classic potentials, it may not be able to...

01 January 1970 4,242 0 View

Molecular Dynamics about simulating oxygen diffusion along the GBs?

01 January 1970 4,955 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

Arena simulation - how do i model the following model in ARENA (see description) (new to ARENA)?

Hello, I'm fairly new to ARENA and I have the following problem: I have two queues in which, in each queue, a different order type arrives (both having an arrival rate of exponential 10). Order...

02 March 2021 2,431 3 View

Why are the velocities so high in my Boussinesq approximation Fluent simulation?

Hello, I have a mechanism where air rises due to convective flows. In this simulation, nothing is driving the air except this. I understand that the Boussinesq approximation only works for small...

02 March 2021 4,910 3 View

What is the characteristic length to determine the Reynolds number for the scattered turbulent fluid flow?

Dear all, I just saw this example in FB on the difference between laminar flow and turbulent flow. The flow from a pipe hits the sink and scattered. The flow from the pipe is characterized as...

02 March 2021 1,999 5 View

Do anyone here can help us in the field of molecular docking?

We have synthesized various metal complexes with different environment around the metals. Now to see the application of synthesized complexes we need this study also. we are also interested in...

01 March 2021 1,899 2 View