Simulating the Favorable Aggregation of Monolacunary Keggin Anions

Abstract

<div class="page" title="Page 1"> <div class="layoutArea"> <div class="column"> <p> <span style="font-size: 10.000000pt; font-family: 'TimesNewRomanPS'; font-style: italic">We here present a series of classical molecular dynamics simulations (MD) on aqueous solutions of the salts Li</span><span style="font-size: 6.000000pt; font-family: 'TimesNewRomanPS'; font-style: italic; vertical-align: -1.000000pt">5</span><span style="font-size: 10.000000pt; font-family: 'TimesNewRomanPS'; font-style: italic">AlW</span><span style="font-size: 6.000000pt; font-family: 'TimesNewRomanPS'; font-style: italic; vertical-align: -1.000000pt">12</span><span style="font-size: 10.000000pt; font-family: 'TimesNewRomanPS'; font-style: italic">O</span><span style="font-size: 6.000000pt; font-family: 'TimesNewRomanPS'; font-style: italic; vertical-align: -1.000000pt">40 </span><span style="font-size: 10.000000pt; font-family: 'TimesNewRomanPS'; font-style: italic">and Li</span><span style="font-size: 6.000000pt; font-family: 'TimesNewRomanPS'; font-style: italic; vertical-align: -1.000000pt">9</span><span style="font-size: 10.000000pt; font-family: 'TimesNewRomanPS'; font-style: italic">AlW</span><span style="font-size: 6.000000pt; font-family: 'TimesNewRomanPS'; font-style: italic; vertical-align: -1.000000pt">11</span><span style="font-size: 10.000000pt; font-family: 'TimesNewRomanPS'; font-style: italic">O</span><span style="font-size: 6.000000pt; font-family: 'TimesNewRomanPS'; font-style: italic; vertical-align: -1.000000pt">39</span><span style="font-size: 10.000000pt; font-family: 'TimesNewRomanPS'; font-style: italic">, providing us with valuable insight on their aggregative behaviour. Analysis of relative dipole moment orientation in pairs of aggregated [AlW</span><span style="font-size: 6.000000pt; font-family: 'TimesNewRomanPS'; font-style: italic; vertical-align: -1.000000pt">11</span><span style="font-size: 10.000000pt; font-family: 'TimesNewRomanPS'; font-style: italic">O</span><span style="font-size: 6.000000pt; font-family: 'TimesNewRomanPS'; font-style: italic; vertical-align: -1.000000pt">39</span><span style="font-size: 10.000000pt; font-family: 'TimesNewRomanPS'; font-style: italic">]</span><span style="font-size: 6.000000pt; font-family: 'TimesNewRomanPS'; font-style: italic; vertical-align: 5.000000pt">9- </span><span style="font-size: 10.000000pt; font-family: 'TimesNewRomanPS'; font-style: italic">excludes that their large dipole moment is behind their greater propensity to aggregate. On the other hand, MD simulations of the aqueous Li</span><span style="font-size: 6.000000pt; font-family: 'TimesNewRomanPS'; font-style: italic; vertical-align: 5.000000pt">+ </span><span style="font-size: 10.000000pt; font-family: 'TimesNewRomanPS'; font-style: italic">salt of the fictitious [AlW</span><span style="font-size: 6.000000pt; font-family: 'TimesNewRomanPS'; font-style: italic; vertical-align: -1.000000pt">12</span><span style="font-size: 10.000000pt; font-family: 'TimesNewRomanPS'; font-style: italic">O</span><span style="font-size: 6.000000pt; font-family: 'TimesNewRomanPS'; font-style: italic; vertical-align: -1.000000pt">40</span><span style="font-size: 10.000000pt; font-family: 'TimesNewRomanPS'; font-style: italic">]</span><span style="font-size: 6.000000pt; font-family: 'TimesNewRomanPS'; font-style: italic; vertical-align: 5.000000pt">9-</span><span style="font-size: 10.000000pt; font-family: 'TimesNewRomanPS'; font-style: italic">&mdash;as high in charge as [AlW</span><span style="font-size: 6.000000pt; font-family: 'TimesNewRomanPS'; font-style: italic; vertical-align: -1.000000pt">11</span><span style="font-size: 10.000000pt; font-family: 'TimesNewRomanPS'; font-style: italic">O</span><span style="font-size: 6.000000pt; font-family: 'TimesNewRomanPS'; font-style: italic; vertical-align: -1.000000pt">39</span><span style="font-size: 10.000000pt; font-family: 'TimesNewRomanPS'; font-style: italic">]</span><span s