Dear Chris<div><font color="#000000"><font><font face="verdana,sans-serif"><br></font></font></font></div><div><font color="#000000"><font><font face="verdana,sans-serif">Thanks again for your reply.</font></font></font><div>
<br><div class="gmail_quote">On Sat, Jun 2, 2012 at 10:52 PM, Christopher Neale <span dir="ltr"><<a href="mailto:chris.neale@mail.utoronto.ca" target="_blank">chris.neale@mail.utoronto.ca</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div style="direction:ltr;font-size:10pt;font-family:Tahoma">I suspect that you can find an equation to relate the surface tension to the ratio of the pressure along z to the pressure along xy that is required to maintain the unit cell of
a semi-isotropic simulation approximately constant when you use the same compressibility in all dimensions.
<br></div></div></blockquote><div> </div><div><font color="#000000"><font><font face="verdana,sans-serif">Actually there is an equation to calculate surface tension by lateral pressure and normal pressure.</font></font></font></div>
<div><font color="#000000"><font><font face="verdana,sans-serif"><br></font></font></font></div><div><font color="#000000"><font><font face="verdana,sans-serif"><br></font></font></font></div><div><img src="cid:ii_137b5155cf1d566a" alt="Inline image 1"><br>
</div><div><br></div><div>1/2 shows there are two interfaces. Lz is the lenth of box-z. Pn(Z) is normal pressure. Pt(Z) is (press-x + press-y)/2. </div><div><br></div><div>But pressure must be gotten by correct simulation.</div>
<div><br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div style="direction:ltr;font-size:10pt;font-family:Tahoma">
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You might even find an equation that was based on the rate of unit cell deformation when applying the same pressure in all dimensions. Since this is a non-equilibrium simulation you may need to run many of them to get an average rate.<br>
</div></div></blockquote><div><br></div><div>Sorry I don't know how to contact the rate to the surface tension. Or should I use this rate to set my pressure or compressbility?</div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><div style="direction:ltr;font-size:10pt;font-family:Tahoma">
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Alternatively, you might consider simulating a spherical glob of decane in a water bath and finding equations that relate the aspherocity to the surface tension.<br></div></div></blockquote><div> </div><div>It's interesting and I am thinking about it. It needs a lot of work to do. aha</div>
<div><br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div style="direction:ltr;font-size:10pt;font-family:Tahoma">
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If I were you, I'd look into physics textbooks to find some relation like this that you can use.<br>
<br>
Chris.<br>
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