. -112
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ʲ 2011
()
²
̲
˲ , ˲,
̲Ͳ..................................................................................................... 5
..................................................................................................................................... 6
1 ˲ ................................................................................................... 8
1.1 ճ .................................................................................................. 8
1.1.1 ................................................................... 12
1.1.2 ................................................................................................. 14
1.1.3 ........................................................................................... 17
1.1.4 ........................................................................................ 21
1.1.5 ̳........................................................................................... 25
2 ............................................................................. 27
2.1 ............................................................................................ 27
2.1.1 ճ ...................................................................................... 27
2.1.2 .............................................................. 31
2.1.3 .............................................................................................. 35
2.1.4 Գ ............................................................................................... 41
2.1.5 ............................................................................... 43
2.2
1.01.02 15.05.02.............................................................................................. 45
2.3 ....................................................................................... 54
........................................................................................................................... 55
˲...................................................................................................... 58
............................................................................................................................. 60
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100/es
1.7 㳿 NaCl (1) NaBr (2)
3.2 Գ-
(P =1.01325×105 , T =298.15 )
, / | , | , | m v, D | DN | h 0×103, × | e s | |
32.04 | 337.66 | 175.66 | 1.70 | 19.1 | 0.5409 | 32.6 | |
46.07 | 351.45 | 158.65 | 1.69 | 19.2 | 1.087 | 24.3 | |
- | 60.11 | 370.35 | 146.15 | 1.66 | 19.8 | 1.967 | 20.1 |
- | 74.12 | 390.95 | 183.15 | 1.66 | 19.5 | 2.571 | 17.1 |
- | 88.15 | 411.15 | 192.56 | 1.66 | 20.4 | 3.335 | 14.6 |
- | 102.18 | 430.25 | 225.75 | 1.66 | 20.5 | 4.470 | 12.9 |
- | 116.21 | 449.45 | 240.35 | 1.66 | - | 5.675 | 11.1 |
- | 130.23 | 468.25 | 256.85 | 1.66 | 20.3 | 7.260 | 9.7 |
- | 144.26 | 486.65 | 268.15 | 1.66 | - | 10.27 | 8.8 |
41.05 | 354.65 | 227.45 | 3.97 | 14.1 | 0.347 | 36.7 | |
78.09 | 462.15 | 291.35 | 3.96 | 29.8 | 1.963 | 46.3 | |
62.07 | 470.35 | 259.35 | 2.28 | 19.1 | 16.72 | 37.7 | |
58.1 | 329.39 | 177.80 | 2.85 | 17.0 | 0.304 | 20.7 |
.1
// file: BDHMAIN.CPP
// "Brownian and molecular Dynamics" after Heerman D.W.
// Author: O.N. Kalugin, September 2005
// updating 20.01.06
//...............................................................
#include <time.h>
#include <math.h>
#include <string.h>
#include <complex.h>
#include "BDH.H"
int Analyse(int argc, char *argv[]);
int FileNames(int argc, char *argv[]);
FILE *in, *out, *store, *key, *par, *lgn;
char *fk, *fp, *fi, *fo, *fs, *fl, *fomd, *fobd;
int key_init = 1, // Key for start new calculation or read previous one
// { x, vh, f } from "in" file *.str
key_eqv = 0, // Nonequilibrium or equilibrium calculation
key_RDF = 0, // (1) for RDF calculation (0) for opposite case
key_trans= 0, // (1) for VACF and square disp. calculation
// (0) for opposite case
key_BDH = 1; // (1) for VACF and square disp. calculation
// (0) for opposite case
time_t t;
clock_t starttime, endtime;
float elapsed_time;
double x[n3]={0},vh[n3]={0},f[n3]={0},
den = 0.83134,
side = 6.75284, // side length of the cubical box in sigma units
tref = 0.722, // reduced temperature
rcoff = 2.5, // cutoff of the potential in sigma units
ek,ekin,epot,etot,pres,vel,rp,vir,sideh,
hsq,hsq2,rcoffs,tscale,vaver,temp;
// MAIN.................................................................
int main(int argc, char *argv[])
{
int i;
double E_total;
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