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쳿




 

 


. -112

 

..., ..

 

ʲ 2011


 

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̲

 

˲ , ˲,

̲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


 

 

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;


 

,

 

: ò , ...,

’ , ...,

 

. .

E-mail: [email protected]

 





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