Author Topic: time respond  (Read 3440 times)

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Offline SAKINA

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time respond
« 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,,

 

Offline Jess Wellendorff

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Re: time respond
« Reply #1 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?" ?

Offline SAKINA

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Re: time respond
« Reply #2 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.

Offline Jess Wellendorff

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Re: time respond
« Reply #3 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?

Offline SAKINA

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Re: time respond
« Reply #4 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

Offline Jess Wellendorff

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Re: time respond
« Reply #5 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