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Can the simulated temperature be set to 560 K?
- Hot
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4 years 10 months ago #8149
by Hot
Can the simulated temperature be set to 560 K? was created by Hot
I want to simulate the melting state of the polymer, and I need to set 560K. I wonder if I can set such a high temperature.
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- fgrunewald
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4 years 10 months ago #8150
by fgrunewald
Replied by fgrunewald on topic Can the simulated temperature be set to 560 K?
Hi,
In principle yes. Although at these high temperatures you might experience instability. In that case you'll need to reduce the time-step. You should also always keep in mind that MARTINI models are designed to work at around room temperature. There is no guarantee that they will give correct properties at elevated temperatures. However, there are polymers that are fine at high temperatures for instance MARTINI2 PS.
In principle yes. Although at these high temperatures you might experience instability. In that case you'll need to reduce the time-step. You should also always keep in mind that MARTINI models are designed to work at around room temperature. There is no guarantee that they will give correct properties at elevated temperatures. However, there are polymers that are fine at high temperatures for instance MARTINI2 PS.
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- riccardo
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4 years 10 months ago #8151
by riccardo
Replied by riccardo on topic Can the simulated temperature be set to 560 K?
I agree with what Fabian wrote. You may be able to qualitatively capture effects upon thermal annealing (see, for example,
pubs.acs.org/doi/abs/10.1021/jacs.6b11717
) but since the Martini model has not been parametrized to reproduce temperature dependencies do not expect any quantitative agreement. Regarding the numerical instabilities Fabian was referring to, in my experience the P3HT model is also quite numerically stable w.r.t. temperature. I would also say that it is always good practice to increase the temperature smoothly - that is, do not jump from 298 K to 560 K from one frame to the next.
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- Hot
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4 years 10 months ago #8153
by Hot
Replied by Hot on topic Can the simulated temperature be set to 560 K?
Thank you for your answer. I will try it.
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- Hot
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4 years 10 months ago #8154
by Hot
Replied by Hot on topic Can the simulated temperature be set to 560 K?
Thank you.
I will read this literature carefully and try to increase the temperature smoothly.
I will read this literature carefully and try to increase the temperature smoothly.
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