Hello  dear seniors,

                              Can I have answers to the following questions, it will really bring great relieve to a fellow brother. I will really appreciate it. I can't sleep!

1) I constructed a model for the SiO2 with a super cell of 6.4*6.4*6.4. how do I optimize this with forcite module (any other?) and then calculate the XRD pattern of the optimize model

2) In investigating adsorption of supercritical CO2, how do I add the CO2 atoms such that they reside only on the suface of the pores or stay along the pores. On my previous models I see that when I added the CO2 molecules, they become bonded to all the atoms of the SiO2 model.

3) In most papers on this work, OH groups are added to the adsorbent to for neutralization. How can I consider this in my work

4) How can I know the number of CO2 molecules present in the model at different temperatures or pressure.

     Thanks Please!