Dear MS communities members
Hello
I am studying SiO2 nano particles aggregation behaviour in a colloidal solution in different conditions (different pH, concentrate,...).
I would like to calculate aggregates sizes in different pH and concentrations and I wish to calculate surface charges.
Reaction products are: SiO2, Na2SO4, H2O.
How can I construct initial simulation system?
1. Can I construct, for example, 70 SiO2, 1500 H2O and 50 Na2SO4 manually and input them in a box for simulation?
2. How many molecules of SiO2, H2O and Na2SO4 should I insert in simulation box?
3. If I want to use MS database, which SiO2 structure is suatible for my case? because we have 5 structures for SiO2 in MS.
Please let me know your oponion. I really need your help.
Best wishes
Hello
I am studying SiO2 nano particles aggregation behaviour in a colloidal solution in different conditions (different pH, concentrate,...).
I would like to calculate aggregates sizes in different pH and concentrations and I wish to calculate surface charges.
Reaction products are: SiO2, Na2SO4, H2O.
How can I construct initial simulation system?
1. Can I construct, for example, 70 SiO2, 1500 H2O and 50 Na2SO4 manually and input them in a box for simulation?
2. How many molecules of SiO2, H2O and Na2SO4 should I insert in simulation box?
3. If I want to use MS database, which SiO2 structure is suatible for my case? because we have 5 structures for SiO2 in MS.
Please let me know your oponion. I really need your help.
Best wishes
