QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: SAKINA on March 25, 2016, 05:58

Title: time respond
Post by: SAKINA on March 25, 2016, 05:58

Hai, good morning..

I'm trying to simulate AGNR with gas for sensing application. Is there any way to get the time respond when studying sensing properties using QW?

Thank you,,

 

Title: Re: time respond
Post by: Jess Wellendorff on March 29, 2016, 11:24

What sort of time response are you thinking about? Perhaps something like "how fast does the geometric and/or electronic properties of a GNR respond to a change in the coverage of adsorbed molecules?" ?

Title: Re: time respond
Post by: SAKINA on April 7, 2016, 08:30

 
Dear Sir,

Yes, I'm thinking of plotting time response graph on how fast does GNR response to the  coverage of adsorbed molecules. What is the procedure to obtain this response time using QW?

Thank you in advance.

Title: Re: time respond
Post by: Jess Wellendorff on April 7, 2016, 11:19

I do not know what sort of theoretical framework one should use for that problem. Have you any thoughts on this?

Title: Re: time respond
Post by: SAKINA on April 11, 2016, 05:30

 Thank you Sir for the reply.

I was thinking is there any way how fast the gas molecule absorb from the  graphene surface?  Not necessary time response graph.

Thank you

Title: Re: time respond
Post by: Jess Wellendorff on April 11, 2016, 09:54

You could use a NudgedElesticBand calculation to compute the rate of adsorption/desorption using the HTSTEvent method:
http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.htstevent.html (http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.htstevent.html)