<p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;"><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;">Hi Tsjerk, </p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;"><br></p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;">Thanks for your reply. I want to study the <u>effect of pH on the wetting behaviour of water nanodroplet on graphene</u>, the contact angle especially.</p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;"><span style="font-size: 10pt;"></span></p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;">For acidic solution, H and Cl ions are included in the water model, whereas for a high pH solution, there will be Na and OH ions, for instance.</p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;"><br></p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;"><span style="font-size: 10pt;">I am aware that a lot of quantum mechanics studies have been put into obtaining the H2O-carbon interaction properties with MP2 level accuracy.</span></p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;">Using polarisable force field in this case might capture the properties of the charged ions, however, I am concerned if this approach is appropriate.</p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;">Any feedback is greatly appreciated.</p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;"><br></p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;"><br></p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;">Regards,</p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;">Kester</p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;"><br></p><div style="margin-top:30px;margin-left:0.8em;font-size:12px;font-family:돋움,arial;color:#0066CC;font-weight: bold;">--------- 원본 메일 ---------</div><blockquote style="font-size:12px;border-left-style:solid;border-left-width:2px;margin-bottom:0pt;margin-left:0.8em;margin-right:0pt;margin-top:0pt;padding-left:1em;"><div style="font-family:arial,돋움;line-height:1.5"><b>보낸사람</b> : Tsjerk Wassenaar <tsjerkw@gmail.com><br><b>받는사람</b> : Discussion list for GROMACS us <gmx-users@gromacs.org><br><b>받은날짜</b> : 2014년 8월 21일(목) 14:37:55<br><b>제목</b> : Re: [gmx-users] Simulating different pH values of water<br><!-- original content --><div style="margin-top:5px;"><pre>Hi Kester,
You do realize that water is odd quantum stuff, with oxygens going about in
a sea of protons? The main way to move a free proton is to rewire the O-H
bonds. What effects do you want investigate with your simulations? That
determines what setup you need.
Cheers,
Tsjerk
On Aug 21, 2014 6:46 AM, "Kester Wong" <kester2014@ibs.re.kr> wrote:
> Dear all,
>
>
> This might not be relevant to MD technicalities, but I guess I should give
> it a shot.
>
>
> I would like to simulate water droplets at different pH values.
>
> However, knowing that a realistic system would need 180k water molecules
> to mimic a pH of 7.
>
> Is there another viable approach that I can use to simulate water droplets
> from low to high pH values?
>
>
> The original question was posted here:
>
>
> https://www.researchgate.net/post/How_can_I_calculate_the_number_of_molecules_with_respect_to_the_pH-value_in_solution?_tpcectx=subscription_feed#53f576d7d4c11805568b469c
>
>
>
> Regards,
>
> Kester
>
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</kester2014@ibs.re.kr></pre></div><!-- original content --><br></div></blockquote></p>
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