How to construct TiO2 nanotube computationally ?

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Do I need to maintain the area same while applying uniaxial strain on graphene ? Is it necessary to keep the Poisson ratio same in strained lattice?

Dear All, I need some clarifications regarding strain application in graphene. While applying uniaxial strain, do I need to maintain area same ? Also, is it necessary to take into account...

06 July 2018 3,240 3 View

How the charge polarity of a H2O molecule changes with its bond strength (or with bond length) ?

Lets suppose O atom has charge -a and H atom +a charge. How the charge will differ on each individual atom if the bond strength ( bond length ) decreases or increases.

10 November 2017 2,557 2 View

How can I remove the artificial periodic translation vectors while postprocessing molecular dynamics data?

In QE, the position output file contains the positions of the atoms wrapped inside the unit cell. For calculating mean square displacement we need to remove those translation vectors. So, can you...

10 November 2015 4,098 3 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

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

Physics: Why do we describe light by referring to its wavelength, but microwaves and radar pulses by referring to their frequency?

In physics, the description of the properties of light generally refers to its wavelength (nm), while in the range of microwaves and radio waves we refer to the frequency of a signal (e.g. kHz or...

03 March 2021 1,682 3 View

Resistor definition in Piezoelectric bimorph with ANSYS workbench

Hello, good day! I am trying to simulate similar bimorph piezoelectric harvester with below commands. However, the output power doesn't change with resistor value. Please help to find the reason. ET,10,CIRCU94,0 !SET UP RESISTOR R,1,100000 !RESISTANCE VALUE TYPE,10 !SET ELEMENT TYPE E,1,2 !CREATE RESISTOR BETWEEN NODES 1 AND 2 Thanks in advance Regards,

02 March 2021 0 0 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

Syed osama ali

i have never tried it but this facility is available in material studio but it is not free and i think no coding require in this case

Sellavel Easwaran

You can use Virtual Nano Lab software for building structure.this software is free for academic purpose.

http://docs.quantumwise.com/tutorials/1d_nanostructures.html