Constants: Difference between revisions

Revision as of 12:32, 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}[/math]-[math]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]

@@ Line 17: / Line 17: @@
 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>
+Lennard-Jonesi potentsiaali valem:
+<math>U(r)=D_0\left{
+\left({
+R_0\over r}
+\right)^{12}</math>-<math>2\left({
+R_0\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>
+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>