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Argon.py
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Argon.py
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#OKRESLENIE POZYCYJI WEZLOW
def x(n):
if n == 1:
x = -1.0
if n == 2:
x = -1.0 + A/2.
return x
#ROZLOZENIE ATOMOW W SIECI
def tablica(m):
for i in range(1,m+1):
for j in range(1,m+1):
for k in range(1,m+1):
for l in range(1,3):
X.append(x(l) + (i-1) *A + random.uniform(-0.1*A,0.1*A))
Y.append(x(l) + (j-1) *A + random.uniform(-0.1*A,0.1*A))
Z.append(x(l) + (k-1) *A + random.uniform((-0.1*A),(0.1*A)))
VX.append(random.uniform(-1.0*vmaxx,vmaxx))
VY.append(random.uniform(-1.0*vmaxx,vmaxx))
VZ.append(random.uniform(-1.0*vmaxx,vmaxx))
def ektemp(EKX):
EKX = 0
for i in range(0,len(VX)):
EKX += VX[i]*VX[i] + VY[i]*VY[i] + VZ[i]*VZ[i]
EKX *= 0.5 / dtx2
return EKX
def temperatura_z_ek(EKX):
TemperaturaX = (2 * EKX) / (3 * (N - 1))
Temperatura = (TemperaturaX * epsilonjoul) / Kb
return Temperatura
def viscale():
for i in range(0,len(VX)):
VX[i] *= sc
VY[i] *= sc
VZ[i] *= sc
def newpositions():
for t in range(0,N-1):
X[t] += VX[t] + 0.5 * FX[t] * dtx2
Y[t] += VY[t] + 0.5 * FY[t] * dtx2
Z[t] += VZ[t] + 0.5 * FZ[t] * dtx2
X[t] -= 2.0 * round(X[t]/2.0)
Y[t] -= 2.0 * round(Y[t]/2.0)
Z[t] -= 2.0 * round(Z[t]/2.0)
def newvelocities():
for t in range(0,N-1):
VX[t] += 0.5 * FX[t] * dtx2
VY[t] += 0.5 * FY[t] * dtx2
VZ[t] += 0.5 * FZ[t] * dtx2
def usuwanie_pedu():
cx=0.0
cy=0.0
cz=0.0
for i in range(0,len(X)):
cx += VX[i]
cy += VY[i]
cz += VZ[i]
cx /= N
cy /= N
cz /= N
for i in range(0,len(X)):
VX[i] -= cx
VY[i] -= cy
VZ[i] -= cz
def forces():
EP = 0.0
for k in range(0, N-1):
FX[k] = 0.0
FY[k] = 0.0
FZ[k] = 0.0
for i in range(0,N-2):
xi=X[i]
yi=Y[i]
zi=Z[i]
for j in range(i+1,N-1):
xij = xi - X[j]
xij -= 2 * round(xij/2.0) #konwencja najblizszych obrazow
yij = yi - Y[j]
yij -= 2 * round(yij/2.0)#konwencja najblizszych obrazow
zij = zi - Z[j]
zij -= 2 * round(zij/2.0)#konwencja najblizszych obrazow
rij2 = xij * xij + yij * yij + zij * zij
#print("POKAZ RIJ2: ",rij2)
if(rij2 <= 1.0):
SR2 = sigmax2 / rij2
SR6 = SR2*SR2*SR2
SR12 = SR6*SR6
EP += SR12 - SR6
FA = (2.0*SR12 - SR6)/rij2
FX[i] += FA * xij
FY[i] += FA * yij
FZ[i] += FA * zij
FX[j] -= FA * xij
FY[j] -= FA * yij
FZ[j] -= FA * zij
EP *= 4.0
for i in range(0,len(FX)):
FX[i] *= 24.0
FY[i] *= 24.0
FZ[i] *= 24.0
import matplotlib.pyplot as plt
from mpl_toolkits.mplot3d import Axes3D
import random
from math import *
X = []
Y = []
Z = []
VX = []
VY = []
VZ = []
FX = []
FY = []
FZ = []
EKX = 0
Temperatura = 0
EP = 0.0
cx = 0.0
cy = 0.0
cz = 0.0
Temp = 87.3# [K]
ro = 1394# [kg/m^3]
i = 0
j = 0
k = 0
M = 2
A = 2./float(M)
NA = 6.022045e23
Kb = 1.38066e-23
mar = 39.948 #[u]
dt = 1.0e-14 #sekundy
epsilon = 119.8 #kelvina
sigma = 3.41e-10 #metr
NEQ = 1000
mkg = mar / NA * 1e-3 #[kg]
N = 2 * M**3
L = (N * mkg / ro)**(1./3.) #[m * 1e-9]
H = L/2.
vmax = sqrt(3 * Kb * Temp / mkg)
epsilonjoul = epsilon * Kb
Tempx = Kb * Temp / epsilonjoul
dtx = dt * sqrt(epsilonjoul / (mkg * H * H))
dtx2 = dtx * dtx
vmaxx = sqrt(3 * Tempx) * dtx
sigmax = sigma / H
sigmax2 = sigmax * sigmax
#INICJALIZACJA SIATKI
tablica(M)
#PERIODYCZNE WARUNKI BRZEGOWE
for i in range(0,len(X)):
X[i] -= 2.0 * round(X[i]/2.0)
Y[i] -= 2.0 * round(Y[i]/2.0)
Z[i] -= 2.0 * round(Z[i]/2.0)
cx += VX[i]
cy += VY[i]
cz += VZ[i]
FX.append(0.0)
FY.append(0.0)
FZ.append(0.0)
cx /= N
cy /= N
cz /= N
for i in range(0,len(X)):
VX[i] -= cx
VY[i] -= cy
VZ[i] -= cz
EKX = ektemp(EKX)
Temperatura = temperatura_z_ek(EKX)
print("TEMPERATURA Z ENERGII KINETYCZNEJ: ", Temperatura)
sc = sqrt(Temp / Temperatura)
viscale()
EKX = ektemp(EKX)
Temperatura = temperatura_z_ek(EKX)
print("TEMPERATURA Z ENERGII KINETYCZNEJ PO SKALOWANIU: ", Temperatura)
forces()
SUM_A = 0.0
SUM_A2 = 0.0
#Rownania rozniczkowe
for i in range(0,NEQ):
print(i)
EKX = ektemp(EKX)
Temperatura = temperatura_z_ek(EKX)
print("TEMPERATURA Z ENERGII KINETYCZNEJ: ", Temperatura)
sc = sqrt(Temp / Temperatura)
if(abs(Temp-Temperatura)>1.0):
viscale()
EKX = ektemp(EKX)
Temperatura = temperatura_z_ek(EKX)
print("TEMPERATURA Z ENERGII KINETYCZNEJ PO SKALOWANIU: ", Temperatura)
newpositions()
newvelocities()
forces()
newvelocities()
#fig = plt.figure()
#ax = Axes3D(fig)
#ax.scatter(X,Y,Z, c="goldenrod")
#plt.show()