Adsorption Studies by Material Studio
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- Опубликовано: 12 сен 2024
- adsorption locator tool in material studio is helpful in calculating different type of interactions between substrate of different material like silica, alumina, glass, zeolite and metal oxides and adsorbate such as dyes, paints, chemicals and heavy metals. We can run energy minimization, geometery optimization and simulated annealing with cutoff distance and energy @MajidAli2020
Sir How can we add Rhodamine 6G on the WSe
Hello Sir, I want to make a molecular dynamic simulation of Antibiotics on Activated carbon. Do I need to use graphene sheet?
Please let me know sir.
No, graphene sheet is different
As Wr Wb. Dr.Majid Ali. i am Msc student in Physical Chemistry. how to get DMOI3 calculation of metal oxide? in material studio?
Choose option of dmol3
Can you please make a video on MgO(1 1 1) dop Li geo optimization? Or how to geo optimizate a dop structure?
Sure
@@MajidAli2020 Then please make a video on that topic please
Nice video. If I want to do an adsorption study in an aqueous solution, do I have to add h2o molecules?
Select solvent
@@MajidAli2020 hello, can you please tell me how I can select solvent? for example KCl solvent and I want to study absorption of K on Zeolite
Hello Dr. I want to make a molecular dynamic simulation of H2S on Activated carbon. regarding the activated carbon. do I need to use graphene sheet?
Sir have you done phonon calculations with MS
Hello, I want to use solvent, for example absorption of K from KCl solution by Al2O3 or zeolite, what I should to do
Great work ...
Will this method work for adsorption of Li on the electrod material ?
Yes
@@MajidAli2020 can you please make a video or guide me of Na ion adsorption on any MOF material
How can you perform desorption studies in this??
Hey. What are the criteria followed to choose the right U and V values? Also, the thickness especially while investigating adsorption following geometry optimization technique.
Find in literature
I have a problem when i simulate adsorption located of Congo red in Kaolin
I have as message: the results are far
Sir, whenever i run geometry optimization with GGA, after sometime the message appear, the job has failed. what can be a reason? i am studying metal alloys.
Might be error in structure or parameters u select
@@MajidAli2020 Is it possible to contact you via Telecram please
its based on # arteration
@@AfandiAbdulla can you elaborate please?
How to select the adsorption sites in a structure. Like if I want to adsorb hydrogen at the oxygen site of ABO3 structure, how to check the possible sites
Select that atoms by curser
@@MajidAli2020 how to determine the possible paths
Can i use material studio in windows???
sir, i want to do an adsorption calculation with material studio software using Monte Carlo method. but the calculations are stopped, an I get the message
"unable to load the requested number of molecules in 100000 steps"
how can solve this warning
Resuce steps or number of molecules
Reduce
which icon is used to reduce steps
I only applied one molecule on Fe surface
Go to options
Assalamualaikum sir mjhe ap se puchna tha ke yahi same mathod me ne apply kia ha double perovskites ke liye adsorption kranay ke liye but wo nae ho rhi job failed ho jati ya start e nae hoti . Iska kindly mjje thora idea dain ke kia issue ha ku nae ho rha ye
It depends your copmuter power, numbeer of atoms in molecule and cycles u run
Adsorption ke liye kitnay cores honay chahye computer ke ?
Jb supercell creat kertay usme 3 se km layers hoti nae hain phr nu of atoms kaisay ker sktay km issue forcefield assigned ka ata ha kindly koe idea da dain ke ye ki arha ha
Cycles b apki vidio ke mutabik 15000 kray the me ne
There are missing r unknown forcefield types arha show