Questions tagged [solvation]
For questions about methods to model solvation effects in simulation.
10
questions
6
votes
2
answers
290
views
How to build up a supercell for explicit solvent system?
I would like to construct the supercell that contains explicit 4 ionic liquid molecules (i.e. $[EMIM][BF_{4}]$) for running AIMD. Is there any recommended software or code that is suitable and easy to ...
- 61
5
votes
0
answers
70
views
Energy calculation with implicit solvation [closed]
I am trying to investigate a hydride transfer reaction of a transition-metal complex like the following:
$$
\ce{[M]-H + Ph3C+ -> [M]+ + Ph3CH}
$$
For this I want to investigate the influence of ...
- 171
9
votes
2
answers
675
views
Why are ions in water not paired?
This question is about ions in water, both in reality and as handled by MD (explicit solvent) and QM methods (eg AIMD). Basically the question is this: why are ions not always paired?
For a back of ...
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4
votes
1
answer
223
views
Compute solvation energies with (ESM) RISM-SCF
I want to use the 3D-RISM-SCF and ESM-RISM implementation in Quantum Espresso to compute solvated adsorption energies and absolute solvation energies.
Before starting I read the main paper by S. ...
- 1,242
8
votes
0
answers
53
views
The effect of different mediums on the molecular orbital energies [closed]
I want to study the effect of different mediums, gas and various solvents, on the energy of the 10th highest molecular orbital of multiple quinones, which I obtained by a Gaussian software calculation....
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7
votes
0
answers
65
views
How to calculate small and wide-angle X-ray scattering spectra for the hydration shell restricted by a distance radius criteria
My main aim is to extract the SWAXS spectra for the hydration shell surrounding a solvated molecule and I am unfamiliar with the idea of excluded solvent volume. I tried looking online but many ...
- 2,252
11
votes
1
answer
285
views
Calculate Redox Potential
I am interested in calculating some redox potentials of organic compounds (H,C,N,O,F,Cl,Br) in organic solvents such as MeCN. I do not need absolute agreement with experiments since this is just a ...
- 10.7k
12
votes
1
answer
204
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What are the methods for calculating solvation effects in free energies and how do they compare?
I've just found this paper (J. Chem. Phys. 141, 174106 (2014)) that deals with the translational and rotational entropies in solution. The method is promising but, unfortunately, requires a ...
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14
votes
1
answer
2k
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How to calculate sigma-profile using COSMO/RS and Gaussian 16?
Gaussian 16 claims to have an external tool to calculate sigma-profile COSMO/RS (Klamt) [1]. In the support website, there is a SCRF flag for COSMORS [2].
How do I calculate sigma-profile using ...
17
votes
1
answer
168
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Is there a way to obtain solution-phase dielectric constants?
I wish to calculate solution-phase dielectric constants (required for a Monte-Carlo model) for CoCl$_2$ and TaS$_2$ dissolved in DMF.
Is it possible to estimate these constants from the solid-state ...
- 651