- Posts: 7
ethylene oxide (EO) bead interaction with antifreeze
- aelahi4
-
Topic Author
- Offline
- Fresh Boarder
Less
More
4 years 6 months ago #8293
by aelahi4
ethylene oxide (EO) bead interaction with antifreeze was created by aelahi4
Hi.
In the newest itp file for ethylene oxide (EO) beads (martini_v2.0_PEO_PS_CNP.itp) based on the following paper, there are some confusing parameters for me.
link to file: www.cgmartini.nl/images/parameters/polym..._v2.0_PEO_PS_CNP.itp
reference paper: J. Phys. Chem. B 2018, 122, 7436−7449
in this file, the interaction between EO beads and water particles (P4), is different from their interaction with antifreeze particles (BP4) as below.. I believe this contradicts with the goal of definition antifreeze particles.
EO BP4 sigma=4.3 eps=3.15
EO P4 sigma=4.7 eps=3.5
I appreciate if you can explain the reason another interaction set of parameter is chosen for them? were they (EO-BP4) got tuned to reproduce a certain parameter?
Just want to know is there any physical interpretation behind that or not.
thank you so much for your time and response
In the newest itp file for ethylene oxide (EO) beads (martini_v2.0_PEO_PS_CNP.itp) based on the following paper, there are some confusing parameters for me.
link to file: www.cgmartini.nl/images/parameters/polym..._v2.0_PEO_PS_CNP.itp
reference paper: J. Phys. Chem. B 2018, 122, 7436−7449
in this file, the interaction between EO beads and water particles (P4), is different from their interaction with antifreeze particles (BP4) as below.. I believe this contradicts with the goal of definition antifreeze particles.
EO BP4 sigma=4.3 eps=3.15
EO P4 sigma=4.7 eps=3.5
I appreciate if you can explain the reason another interaction set of parameter is chosen for them? were they (EO-BP4) got tuned to reproduce a certain parameter?
Just want to know is there any physical interpretation behind that or not.
thank you so much for your time and response
Please Log in or Create an account to join the conversation.
Time to create page: 0.177 seconds