Constants: Difference between revisions
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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> | |||
Lennard-Jonesi potentsiaali valem: <math>U(r)=D_{LJ}\left{\left(R_{LJ}\over r\right)^{12}\-2\left(R_{LJ}\over r\right)^6\right}</math> | |||
UFF artiklist tulenevad valemid Buckinghami sobitamiseks Lennard-Jonesi potentsiaaliga: <math>A=D_{LJ}e^12</math>, <math>\rho={R_{LJ}\over12}</math>, <math>C=D_{LJ}R_{LJ}</math> | |||
Revision as of 12:27, 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_{LJ}\left{\left(R_{LJ}\over r\right)^{12}\-2\left(R_{LJ}\over r\right)^6\right}[/math]
UFF artiklist tulenevad valemid Buckinghami sobitamiseks Lennard-Jonesi potentsiaaliga: [math]A=D_{LJ}e^12[/math], [math]\rho={R_{LJ}\over12}[/math], [math]C=D_{LJ}R_{LJ}[/math]