Water molecule bond length: Difference between revisions
From wikiluntti
(Created page with "== Introduction == == Classical Mechanics == === Newton Equations === === Integration === === Potential Function === [https://en.wikipedia.org/wiki/Lennard-Jones_potentia...") |
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=== Potential Function === | === Potential Function === | ||
[https://en.wikipedia.org/wiki/Lennard-Jones_potential Lennard--Jones potential] with parameters for TIPS model: | [https://en.wikipedia.org/wiki/Lennard-Jones_potential Lennard--Jones potential] with parameters for [https://en.wikipedia.org/wiki/Water_model TIPS] model: | ||
<math> | <math> | ||
A = 580.0 \times 10^3 kcal | A = 580.0 \times 10^3 kcal \A ^{12}/mol | ||
B = 525.0 kcal | B = 525.0 kcal A^6/mol | ||
</math> | </math> | ||
where <math>A</math> is Ångströms. | |||
=== Temperature/ Initial distribution === | === Temperature/ Initial distribution === | ||
Revision as of 22:03, 12 October 2020
Introduction
Classical Mechanics
Newton Equations
Integration
Potential Function
Lennard--Jones potential with parameters for TIPS model: Failed to parse (unknown function "\A"): {\displaystyle A = 580.0 \times 10^3 kcal \A ^{12}/mol B = 525.0 kcal A^6/mol } where is Ångströms.
Temperature/ Initial distribution
The initial velocity of the hydrogen atom is chosen randomly from the Maxwell-Boltzmann distribution at given temperature
![{\displaystyle p(v)=\left({\frac {m}{2\pi k_{B}T}}\right)^{1/2}\exp \left[-{\frac {1}{2}}{\frac {mv^{2}}{k_{B}T}}\right]}](https://wikimedia.org/api/rest_v1/media/math/render/svg/57bc5a2767a1b714d99dd9fb52a41ce217a02a35)
Results
Issues
1D statement
