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MOHD ASMU'I BIN MOHD AKIL
Martin Zoloff Michoff
I think a key factor is to know how sensitive the desired properties (to be studied) is relative to approximations of your method in the context of environmental reference frame of your system.
What is the difference between (a) electroni and (b) ionic?
when it is perferred to use ionic interface rather than electronic one?
Solvent-aware interface is available for both electronic and ionic schemes?
I have a question, can I ask it directly without writing?
If you're remote, please utilize the chat for questions. It'll be relayed to the speaker.
Ok thanks, I’ll write
We said that in the case continuum pockets/channels are present, we must ‘push’ a little bit away the continuum by increasing the softness. I wanted to ask which how could this pushing affect the interaction between the continuum and the quantum mechanical system. Would this pushing somehow be able of hiding possible strong interactions like the non-treatable ones (hydrogen bonds), as well as dispersion ones or others ?
( Hiding/softening of these forces below their real intensity )
Thank you very much
Hello, I am studying the energetics of surfaces as a function of the dieelectric constant of the dieelectric medium. I see that the energy decreases nonlinearly with epsilon, i.e., the surface becomes more stable when surrounded by the field. Can you help me explain this behavior?
Is it possible to apply continuum model for system undergoing phase transition (liquid-->solid)?
No, I am talking about the energy of substrate and adsorbate nonlinearly decreasing with epsilon
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I have two questions please.1. Are there some benchmarks where solubility (in solvents) of organic molecules was predicted with this two kinds of interface, and compared with COSMO-RS predictions for example? Is COSMO model less accurate?2. Is it possible to predict DG_sol as f(Temperature) as well?
How do we find out the tuning parameters for different substrate, solute, solvent combinations?
Is it possible to apply continuum model for system undergoing phase transition (liquid-->solid)?More details with example: water with some oraganic solvents that goes under pressure from liquid to solid ice or clathrate structures.
it is from my current work. I am a student working on this topic with this model.
We'll move on to questions from the live audience. The speaker will answer further chat questions after the seminar. Thank you all for your questions.
Dr. Laalitha Liyanage
Can adsorption of ions by surfaces through a solvent be modeled as well as accounting for the interaction with the solvent and the surface?