Hi every MS users
I've read some papers by Garofalini SH:
Applications of molecular dynamics simulations to sol-gel processing, 1986
Molecular simulations of the polymerizaiton of silicic acid molecules and network formation. 1994
Sol-gel polymerization: analysis of molecular mechanisms and the effect of hydrogen. 1994
These three papers all focused on the potentials about Si, O and H. As far as I know, the "Garofalini" force-field in GULP has the parameters about Si, O and H. So I'm wondering whether a part of "Garofalini" force-field parameters in GULP came from these three papers or not.
As the three paper go, Garofalini .etc used BMH potential and RSL2 potential to simulation the condensation of Si(OH)4, and the potential he used is a reactive potential. Now here comes my question, is GULP able to simulate the condensation reaction and structure conformation in Si(OH)4 system?
Thank you all in advance.
Fang
I've read some papers by Garofalini SH:
Applications of molecular dynamics simulations to sol-gel processing, 1986
Molecular simulations of the polymerizaiton of silicic acid molecules and network formation. 1994
Sol-gel polymerization: analysis of molecular mechanisms and the effect of hydrogen. 1994
These three papers all focused on the potentials about Si, O and H. As far as I know, the "Garofalini" force-field in GULP has the parameters about Si, O and H. So I'm wondering whether a part of "Garofalini" force-field parameters in GULP came from these three papers or not.
As the three paper go, Garofalini .etc used BMH potential and RSL2 potential to simulation the condensation of Si(OH)4, and the potential he used is a reactive potential. Now here comes my question, is GULP able to simulate the condensation reaction and structure conformation in Si(OH)4 system?
Thank you all in advance.
Fang
