Constants: Difference between revisions
From Intelligent Materials and Systems Lab
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Number of units in simulation cell: n=rho*V*Na/M | Number of units in simulation cell: n=rho*V*Na/M | ||
Buckinghami potentsiaali valem: <math>U(r)=A \cdot \exp\left(-{r\over\rho}\right)-{C\over r^6}</math> | Buckinghami potentsiaali valem: | ||
<math>U(r)=A \cdot \exp\left(-{r\over\rho}\right)-{C\over r^6}</math> | |||
Lennard-Jonesi potentsiaali valem: | Lennard-Jonesi potentsiaali valem: | ||
<math>U(r)=D_0\left[ | <math>U(r)=D_0\left[ | ||
\left({ | \left({ | ||
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\right]</math> | \right]</math> | ||
UFF artiklist tulenevad valemid Buckinghami sobitamiseks Lennard-Jonesi potentsiaaliga: <math>A=D_0e^{12}</math>, <math>\rho={R_0\over12}</math>, <math>C=D_0\cdot R_0</math> | UFF artiklist tulenevad valemid Buckinghami sobitamiseks Lennard-Jonesi potentsiaaliga: | ||
<math>A=D_0e^{12}</math>, | |||
<math>\rho={R_0\over12}</math>, | |||
<math>C=D_0\cdot R_0</math>. | |||
Revision as of 12:47, 23 November 2007
Avogadro's Number: N_A = 6.0221415e23 (1/mol)
Elementary Charge: e = 1.60217646e-19 C
1 kcal = 4184.00 J
1 kcal/mol = 6.94769e-21 J
1 mdyn = 1e-8 N
1 mdyn*Å = 1e-18 J = 143.933 kcal/mol
1 kcal/mol = 6.94768e-3 mdyn*Å
Number of units in simulation cell: n=rho*V*Na/M
Buckinghami potentsiaali valem:
[math]U(r)=A \cdot \exp\left(-{r\over\rho}\right)-{C\over r^6}[/math]
Lennard-Jonesi potentsiaali valem:
[math]U(r)=D_0\left[ \left({ R_0\over r} \right)^{12}-2\left({ R_0\over r }\right)^6 \right][/math]
UFF artiklist tulenevad valemid Buckinghami sobitamiseks Lennard-Jonesi potentsiaaliga:
[math]A=D_0e^{12}[/math],
[math]\rho={R_0\over12}[/math],
[math]C=D_0\cdot R_0[/math].