Date: Wed, 19 Feb 2014 13:52:12 -0700
Hi All,
I'm using Amber 11 and Amber 12 to study the contact angle of brine drop
onto halite NaCl surface. And there are some points shown in the results
that I dont understand now.
I did try to run simulation with Amber 11 first. The result is shown in the
attached picture. But it is not as my expectation. Our experimental result
show that contact angle between brine drop and NaCl surface should be 0
which means brine drop will totally spread out.
Then I again tried to run with Amber 12. As you can see from attached
picture, the brine drop totally spreads out as my expectation. So I'm a bit
confused why the results are so different between Amber 11 and Amber 12.
Please be noted that I used the same force fields parameters for both
simulations and also I ran with NVT. My question now is if there is any
possibility that the results are totally different in this case?
One more thing, still using Amber12, I tried with the flat NaCl surface.
The above systems are the defect surfaces that I modified the surface by
creating roughness. The result for the flat one also can find in the
attached picture. Do you know why the water molecules prefer to blow out
toward the vacuum but not touching the surface???? Do you get any
experience of question similar to mine. I also tried to run with Amber 11
but it shows similar brine drop as the defected surface.
I'm highly appreciated if you can help to explain my questions.
Looking forward to hearing from you all.
Best Regards,
Vu Truong.
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(image/png attachment: halite-drop-Amber11-1.png)
(image/png attachment: halite-drop-Amber12-1.png)
