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Dear all,<br><br>thanks for the reply of
<i>Lorenzo Paulatto, </i><i>Axel Kohlmeyer </i>and<i> </i><i>Hoi-land Sit</i>.<br>I think I didn't introduce the background of the problem very clearly.<i>
</i><br><br>We want to design a kind of materials for Li+/H+ cation storage. So the cations<br>are injected to the materials by voltage during the charge process and it will <br>also can be driven out of the materials during the discharge process. Therefore<br>I think what I should concern is the ionization state of Li+ and H+. We want to<br>know the behavior of the _cation_ in the different positions of the materials, such<br>as binding energy, transfer <span class="trans">energy barrier from position to position</span> in the material.<br>We can simplely imagine that the materials is a porous materials which can confine<br>small cations by a force between chemical bond and physical force.<br><br>Of course the cations may be accept some electrons from the storage materials.<br>As <i>Axel Kohlmeyer</i> said the electrons of the system is not distinguishable, if I simplely <br>remove a electrons from the whole system, and do the calculation by Q-E to investigate<br>the cations binding energy @ different site, or transfer <span class="trans">energy barrier from site to site, do<br>you think the calculation can represent the real problem approximately?<br><br>thank you for reading.<br></span> <br><font size="4"><span style="font-family: Lucida Handwriting,Cursive;">Vega Lew</span></font><br>PH.D Candidate in Chemical Engineering<br>
State Key Laboratory of Materials-oriented Chemical Engineering<br>College of Chemistry and Chemical Engineering<br>Nanjing University of Technology, 210009, Nanjing, Jiangsu, China<br><br><br><br /><hr />Explore the seven wonders of the world <a href='http://search.msn.com/results.aspx?q=7+wonders+world&mkt=en-US&form=QBRE' target='_new'>Learn more!</a></body>
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