https://predictivestatmech.org/w/index.php?title=Research&feed=atom&action=historyResearch - Revision history2024-03-29T00:26:05ZRevision history for this page on the wikiMediaWiki 1.27.4https://predictivestatmech.org/w/index.php?title=Research&diff=698&oldid=prevDavid M. Rogers at 15:54, 28 September 20182018-09-28T15:54:00Z<p></p>
<table class="diff diff-contentalign-left" data-mw="interface">
<col class='diff-marker' />
<col class='diff-content' />
<col class='diff-marker' />
<col class='diff-content' />
<tr style='vertical-align: top;' lang='en'>
<td colspan='2' style="background-color: white; color:black; text-align: center;">← Older revision</td>
<td colspan='2' style="background-color: white; color:black; text-align: center;">Revision as of 15:54, 28 September 2018</td>
</tr><tr>
<td colspan="2" class="diff-lineno">Line 1:</td>
<td colspan="2" class="diff-lineno">Line 1:</td>
</tr>
<tr>
<td colspan="2" class="diff-empty"> </td>
<td class="diff-marker">+</td>
<td style="color:black; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>[https://predictivestatmech.org/papers/CV.pdf Prof. David Rogers' CV]</div></td>
</tr>
<tr>
<td colspan="2" class="diff-empty"> </td>
<td class="diff-marker">+</td>
<td style="color:black; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"></td>
</tr>
<tr>
<td class="diff-marker"> </td>
<td style="background-color: #f9f9f9; color: #333333; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #e6e6e6; vertical-align: top; white-space: pre-wrap;"><div>= Nonequilibrium Statistical Mechanics =</div></td>
<td class="diff-marker"> </td>
<td style="background-color: #f9f9f9; color: #333333; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #e6e6e6; vertical-align: top; white-space: pre-wrap;"><div>= Nonequilibrium Statistical Mechanics =</div></td>
</tr>
<tr>
<td class="diff-marker"> </td>
<td style="background-color: #f9f9f9; color: #333333; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #e6e6e6; vertical-align: top; white-space: pre-wrap;"></td>
<td class="diff-marker"> </td>
<td style="background-color: #f9f9f9; color: #333333; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #e6e6e6; vertical-align: top; white-space: pre-wrap;"></td>
</tr>
<!-- diff cache key wikidb:diff:version:1.11a:oldid:67:newid:698 -->
</table>David M. Rogershttps://predictivestatmech.org/w/index.php?title=Research&diff=67&oldid=prevDavid M. Rogers at 18:53, 23 September 20132013-09-23T18:53:19Z<p></p>
<table class="diff diff-contentalign-left" data-mw="interface">
<col class='diff-marker' />
<col class='diff-content' />
<col class='diff-marker' />
<col class='diff-content' />
<tr style='vertical-align: top;' lang='en'>
<td colspan='2' style="background-color: white; color:black; text-align: center;">← Older revision</td>
<td colspan='2' style="background-color: white; color:black; text-align: center;">Revision as of 18:53, 23 September 2013</td>
</tr><tr>
<td colspan="2" class="diff-lineno">Line 10:</td>
<td colspan="2" class="diff-lineno">Line 10:</td>
</tr>
<tr>
<td class="diff-marker"> </td>
<td style="background-color: #f9f9f9; color: #333333; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #e6e6e6; vertical-align: top; white-space: pre-wrap;"></td>
<td class="diff-marker"> </td>
<td style="background-color: #f9f9f9; color: #333333; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #e6e6e6; vertical-align: top; white-space: pre-wrap;"></td>
</tr>
<tr>
<td class="diff-marker"> </td>
<td style="background-color: #f9f9f9; color: #333333; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #e6e6e6; vertical-align: top; white-space: pre-wrap;"><div>Molecule partitioning underlies drug activity, separation and extraction, and solid/liquid phase stability. A variety of factors come together to determine the part of a solution that a molecule will take up residence, and more than one explanation is possible. The most useful of these for designing new molecular and solvent structures is a local picture, where a free energy for moving a molecule to different points in solution acts like a voltage probe in an electric circuit. The energy required for moving a molecule to any point in solution can be divided into molecular packing, direct energetic interaction with a surrounding set of ligands, and long-range solvent polarization terms. We are building models for these components that will greatly simplify the process of designing better devices using molecular information.</div></td>
<td class="diff-marker"> </td>
<td style="background-color: #f9f9f9; color: #333333; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #e6e6e6; vertical-align: top; white-space: pre-wrap;"><div>Molecule partitioning underlies drug activity, separation and extraction, and solid/liquid phase stability. A variety of factors come together to determine the part of a solution that a molecule will take up residence, and more than one explanation is possible. The most useful of these for designing new molecular and solvent structures is a local picture, where a free energy for moving a molecule to different points in solution acts like a voltage probe in an electric circuit. The energy required for moving a molecule to any point in solution can be divided into molecular packing, direct energetic interaction with a surrounding set of ligands, and long-range solvent polarization terms. We are building models for these components that will greatly simplify the process of designing better devices using molecular information.</div></td>
</tr>
<tr>
<td colspan="2" class="diff-empty"> </td>
<td class="diff-marker">+</td>
<td style="color:black; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"></td>
</tr>
<tr>
<td colspan="2" class="diff-empty"> </td>
<td class="diff-marker">+</td>
<td style="color:black; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>= More Research =</div></td>
</tr>
<tr>
<td colspan="2" class="diff-empty"> </td>
<td class="diff-marker">+</td>
<td style="color:black; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"></td>
</tr>
<tr>
<td colspan="2" class="diff-empty"> </td>
<td class="diff-marker">+</td>
<td style="color:black; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>In and around [http://sciences.cas.usf.edu/research_clusters/ USF] and elsewhere, there's a huge effort to understand these problems in testable, analytical and computable ways. Check the [[Links]] page for more ideas.</div></td>
</tr>
<!-- diff cache key wikidb:diff:version:1.11a:oldid:17:newid:67 -->
</table>David M. Rogershttps://predictivestatmech.org/w/index.php?title=Research&diff=17&oldid=prevDavid M. Rogers: Created page with "= Nonequilibrium Statistical Mechanics = The first law of thermodynamics states that energy can flow into a system both as heat and work. The second law states that heat divide…"2013-04-22T02:25:25Z<p>Created page with "= Nonequilibrium Statistical Mechanics = The first law of thermodynamics states that energy can flow into a system both as heat and work. The second law states that heat divide…"</p>
<p><b>New page</b></p><div>= Nonequilibrium Statistical Mechanics =<br />
<br />
The first law of thermodynamics states that energy can flow into a system both as heat and work. The second law states that heat divided by temperature is a particularly pernicious quantity. It represents an increase in something like a debt which can never be bought down, only exported somewhere else.<br />
<br />
Recent discoveries in nonequilibrium statistical mechanics have centered around the microscopic origins of this 'irreversibility.' We have uncovered surprising new connections to observable information. For example, energy rejected from a process, but not used to do work, has to be counted as heat. The more statistical information we have about a process, the more avenues we have to extract some of that energy, shifting it under the heading of 'work.'<br />
<br />
We are investigating these microscopic processes through simulations on nanoscale energy conversion devices.<br />
<br />
= Local Free Energy Methods =<br />
<br />
Molecule partitioning underlies drug activity, separation and extraction, and solid/liquid phase stability. A variety of factors come together to determine the part of a solution that a molecule will take up residence, and more than one explanation is possible. The most useful of these for designing new molecular and solvent structures is a local picture, where a free energy for moving a molecule to different points in solution acts like a voltage probe in an electric circuit. The energy required for moving a molecule to any point in solution can be divided into molecular packing, direct energetic interaction with a surrounding set of ligands, and long-range solvent polarization terms. We are building models for these components that will greatly simplify the process of designing better devices using molecular information.</div>David M. Rogers