tag:blogger.com,1999:blog-6701417360427959244.post5852089871286747395..comments2024-03-27T07:18:00.323+01:00Comments on Molecular Modeling Basics: The molecular basis of differential scanning calorimetry: heat capacity and energy fluctuationsJan Jensenhttp://www.blogger.com/profile/08595894308946022740noreply@blogger.comBlogger4125tag:blogger.com,1999:blog-6701417360427959244.post-31865718708880507712010-11-09T20:38:38.658+01:002010-11-09T20:38:38.658+01:00You are right, Jan. This is something interesting....You are right, Jan. This is something interesting.Charles Xiehttps://www.blogger.com/profile/02429194577204237568noreply@blogger.comtag:blogger.com,1999:blog-6701417360427959244.post-24907918641306409042010-11-08T21:00:23.914+01:002010-11-08T21:00:23.914+01:00Charles: yes that's definitely the other big f...Charles: yes that's definitely the other big factor, and it's hard to say which one is the most important. The data is pretty smooth at high and low temperatures, so I thought the main problem is with the equilibration during the melting/evaporation.<br /><br />Anonymous: there are (at least) two practical problems with plotting heat flow as a function of temperature. One is plotting temperature on the x-axis. In order to get sensible looking data you need to plot a running average and this is not an option for data on the x-axis in MW. <br /><br />The other problem is that the heat flow (like the heat capacity) is a derivative and very sensitive to numerical noise. This is why I fit a the data to a polynomial before computing Cv. Without that I got nothing that looked like a Cv peak. <br /><br />These a practical problems that probably can be solved, but it will take some work.Jan Jensenhttps://www.blogger.com/profile/08595894308946022740noreply@blogger.comtag:blogger.com,1999:blog-6701417360427959244.post-59253743970982853522010-11-08T03:29:34.944+01:002010-11-08T03:29:34.944+01:00A nice show of the principle of DSC, especially fo...A nice show of the principle of DSC, especially for nano and bio systems that have latent heats but no apparent well-defined structural orders or phase change paths.<br /><br />A comment to why the data was noisy: I think it could also be due to the fact that the number of particles was so few.Charles Xiehttps://www.blogger.com/profile/02429194577204237568noreply@blogger.comtag:blogger.com,1999:blog-6701417360427959244.post-70237391309160390692010-11-08T02:10:13.204+01:002010-11-08T02:10:13.204+01:00This is a great job. I was looking for something l...This is a great job. I was looking for something like that but graphs should show the heat flow versus temperature (shows glass transition, or crystallization peak, melting peak). Is there any way to do that?Anonymousnoreply@blogger.com