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Modelling acids like sulfuric acid (H2SO4)
- xatzman1999
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2 years 5 months ago #9195
by xatzman1999
Modelling acids like sulfuric acid (H2SO4) was created by xatzman1999
Hello experts,
I am trying to make a coarse grained model for 3 acids. (methanesulfonic acid, sulfuric acid and phosphoric acid). I try to tune the model in order to achieve density as close to the experimental one as possible (~1.48 kg/L, ~1.79 kg/L, ~1.88 kg/L). I tried every type of bead (especially the P types (Polar)) and I couldn't go higher than 1.25 kg/L @300K temperature. Do know if anyone has ever tried to model similar molecules? If not, do you know what is the proper way to create my own beads for these molecules? How to "guess" correctly the values (sigma and epsilon) for the new beads? Thank you in advance for your help!
Best regards,
Chatzopoulos Matthaios
I am trying to make a coarse grained model for 3 acids. (methanesulfonic acid, sulfuric acid and phosphoric acid). I try to tune the model in order to achieve density as close to the experimental one as possible (~1.48 kg/L, ~1.79 kg/L, ~1.88 kg/L). I tried every type of bead (especially the P types (Polar)) and I couldn't go higher than 1.25 kg/L @300K temperature. Do know if anyone has ever tried to model similar molecules? If not, do you know what is the proper way to create my own beads for these molecules? How to "guess" correctly the values (sigma and epsilon) for the new beads? Thank you in advance for your help!
Best regards,
Chatzopoulos Matthaios
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- siewert
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2 years 5 months ago #9196
by siewert
Replied by siewert on topic Modelling acids like sulfuric acid (H2SO4)
Hi, are you sure your these high densities of your compounds correspond to a liquid-phase ? Typically such high densities are found in solid phases only (and for those Martini is not doing such a great job).
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- xatzman1999
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2 years 5 months ago - 2 years 5 months ago #9198
by xatzman1999
Replied by xatzman1999 on topic Modelling acids like sulfuric acid (H2SO4)
Hello,
The melting points are 283K, 292K and 305K (methanesulfonic, sulfuric and phosphoric acid respectively). So for the last one you could be right. However, my issue is in general how to simulate liquids of higher densities like the above with martini.
Thank you very much for your answer.
The melting points are 283K, 292K and 305K (methanesulfonic, sulfuric and phosphoric acid respectively). So for the last one you could be right. However, my issue is in general how to simulate liquids of higher densities like the above with martini.
Thank you very much for your answer.
Last edit: 2 years 5 months ago by xatzman1999.
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