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Heat Capacity and Stability<br /> <br />How do youdefine and measure the stability of nanosystems (thatyoucan’tsee)<br />T...
2<br />The simulation computes T as a function of U<br />Here we switch the axes<br />
3<br />The data is noisy primarily because of the fast heating rate<br />We smooth it by fitting it to a polynomial (blue ...
4<br />From the smoothed data (blue curve) we can compute the heat capacity (red curve, right y-axis)<br />
Figure from: http://dx.doi.org/10.1016/S1631-0705(02)01326-9<br />This article is also intesting: http://dx.doi.org/10.102...
Why is the heat capacity highest at a phase transition?<br />Heat capacity and energy fluctuations<br />(Page230-231 in Mo...
http://propka.ki.ku.dk/~jhjensen/cvandt.html<br />7<br />
http://propka.ki.ku.dk/~jhjensen/cvandt.html<br />8<br />
http://propka.ki.ku.dk/~jhjensen/cvandt.html<br />9<br />
10<br />
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Calorimetry

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Calorimetry

  1. 1. Heat Capacity and Stability<br /> <br />How do youdefine and measure the stability of nanosystems (thatyoucan’tsee)<br />The simulation shows thatyoucan find the meltingtemperature by measuringthe heat capacity as a function of T<br />http://propka.ki.ku.dk/~jhjensen/calorimetry.html<br />1<br />
  2. 2. 2<br />The simulation computes T as a function of U<br />Here we switch the axes<br />
  3. 3. 3<br />The data is noisy primarily because of the fast heating rate<br />We smooth it by fitting it to a polynomial (blue curve)<br />
  4. 4. 4<br />From the smoothed data (blue curve) we can compute the heat capacity (red curve, right y-axis)<br />
  5. 5. Figure from: http://dx.doi.org/10.1016/S1631-0705(02)01326-9<br />This article is also intesting: http://dx.doi.org/10.1021/ja802389d<br />5<br />Real life applications<br />
  6. 6. Why is the heat capacity highest at a phase transition?<br />Heat capacity and energy fluctuations<br />(Page230-231 in Molecular Driving Forcesremember that )<br />The system changes most at a phase transitionso the energy fluctuations are largest here<br />6<br />
  7. 7. http://propka.ki.ku.dk/~jhjensen/cvandt.html<br />7<br />
  8. 8. http://propka.ki.ku.dk/~jhjensen/cvandt.html<br />8<br />
  9. 9. http://propka.ki.ku.dk/~jhjensen/cvandt.html<br />9<br />
  10. 10. 10<br />

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