How the creation of a hole in the VB of a water dipped semiconductor, help to dissociate the water ?

I want to know the simple exact and easy to understand scientific logic of the phenomenon involved for the water dissociation in the photo catalytic cell. Regards

31 December 2018 4,080 5 View

In Dye Sensitized solar cell, Tri Iodide ion is reduced at counter Electrode (-ve) charge , how a -ve ion could adsorb at Cathode ?

I am working on dye sensitized solar cell using computational techniques ,while we are calculating the adsorption energy of Triiodide on counter electrode I am thinking about how a negatively...

09 October 2018 1,075 5 View

How Adosrttion energy of electrolyte on counter electrode surface determines its catalytic activity ?

I am modeling counter electrode material for Dye sensitized solar cell. And I just came to know from literature that adsorption energy determine the catalytic activity of the electrode material...

09 October 2018 4,337 3 View

What are the major characteristics of a material that determine its use as Cathode material of Li ion battery ?

we are trying to use different new families of material for Li ion battery cathode, I want to know the clear differences that determine a material to be used as cathode or anode for Li ion battery...

08 September 2018 9,449 7 View

Can anyone please tell me the way how to measure the electrochemcal activity of a material using first principle method ?

I want to measure the Electrochemical activity for counter electrode in DSSC.

02 March 2018 8,921 3 View

How to build the potential force field parameters for Rare Earth, how to build a file for Molecular Dynamics run on ReaxFF ?

Hello Every one I am using ReaxFF to run the molecular dynamics simulation for different systems of interest. But I am facing problem to find the empirical force field parameters for Olivine...

11 December 2017 3,388 2 View

Can anyone help me out to find the .cif file of graphene nano tube ?

I Want to simulate the nano tube by coordinates but it seems hard , can any one help me out in this.

01 January 1970 9,981 3 View

error in running a model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

error in modelling model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 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

MD MOE RMSD

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

07 August 2021 0 0 View

MGL tools

20 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

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

i have some problem with chtMultiRegionSimpleFoam

--> FOAM FATAL ERROR: Maximum number of iterations exceeded From function Foam::scalar Foam::species::thermo::T(Foam::scalar, Foam::scalar, Foam::scalar, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar) const) const [with Thermo = Foam::hConstThermo >; Type = Foam::sensibleEnthalpy; Foam::scalar = double; Foam::species::thermo = Foam::species::thermo >, Foam::sensibleEnthalpy>] in file /home/ubuntu/OpenFOAM/OpenFOAM-4.1/src/thermophysicalModels/specie/lnInclude/thermoI.H at line 66. FOAM aborting #0 Foam::error::printStack(Foam::Ostream&) at ??:? #1 Foam::error::abort() at ??:? #2 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::calculate() at ??:? #3 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::correct() at ??:? #4 ? at ??:? #5 __libc_start_main in "/lib/x86_64-linux-gnu/libc.so.6" #6 ? at ??:?

24 March 2021 0 0 View