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12:11 PM
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Q: Molecular dynamics - particle interactions

Titus I'm trying to simulate noble gas interactions based on the Lennar Jones Potential. And I ran into the problem that the interactions of the particles is apparently calculated in discrete steps so that the acceleration tends to either jump to unreasonably high values or doesn't change significantl...

animation physics chemistry
 
 
4 hours later…
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4:40 PM
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Q: Experimental difficulty with calculating reaction rates from multiple trials

user120894Hi I' currently doing a chemistry experiment for school. I'm finding the pattern of reaction rate as temperature rises. My reaction is H2O2 + MnO2 and it produces O2 gas. I measured the volume of gas that could be produced over time in 3 trials and conducted this for 3 different temperatures (0, ...

reaction-mechanism experimental-chemistry temperature numerical-analysis
 
 
1 hour later…
r/comp_chem
r/comp_chem
6:07 PM
Computational Chemistry: PhD position ad - supramolecular chemistry
posted on January 23, 2022 by /u/throwaway_compchem

Hello, I am taking the liberty to post an ad for a PhD position in my supervisor's group. This is open for UK/EU students with settled/pre settled status. The program is quite exciting with one year at UCL in London and two years in Singapore at the department for High Performance Computing in ASTAR. The project is purely computing and modelling oriented but the group is in general mor…

 
 
2 hours later…
r/comp_chem
r/comp_chem
8:19 PM
Computational Chemistry: Difference between molecular dynamics and energy minimization
posted on January 23, 2022 by /u/Fully_Ironic

Hello everyone. I was wondering if someone can please explain me the key difference(s) between molecular dynamics and energy minimization? Just as a concept, not going too much in detail :) submitted by /u/Fully_Ironic [link] [comments]

 

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