the same presentation, but pdf
DESCRIPTION
The same presentation, but PDFTRANSCRIPT
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.., ..,
51-
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, , sI
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() - , , , clathratus - (.) (100-200)
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sI, sII sH ,
,
sI51262
512 ()
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: SPC/E O-H 1 H-O-H 109.47 q(O) = -0.8476 |e|q(H) = +0.4238 |e| LJ (12-6) = 3.166 = 0.650 /
109.47
1
H
H
O
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: united-atom LJ (12-6) = 3.370 = 1.229 /
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T P
:
- :
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T, K
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P,
ln V
K = 5,6 8,8 K = 6,5 0,4
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t = 3.6 ps
t = 191.4 ps
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sI SPC/E (~20%) sI