Equation of state and Helmholtz free energy for the atomic system of the repulsive Lennard-Jones particles

Ali Mirzaeinia, Farzaneh Feyzi, Seyed Majid Hashemianzadeh

Corresponding author email: feyzi@iust.ac.ir

Supplementary Tables

Followings are the MC NVT and NPT simulation data of the Repulsive Lennard-Jonse (RLJ) system. The
simulations are mainly performed using 500 particles in the wide range of temperatures and packing
fractions. To see the effect of system size on the MC simulation results in some arbitrary temperatures
simulation are repeated using 1372 particles.

The thermodynamic properties are reported in the table using the reduced units as follows.

T *  kT /  Reduced Temperature
P*  P3 /  Reduced Pressure
   3 / 6 Packing Fraction
N Number of Particles
Z Compressibility Factor
U *  U / N Reduced Internal Energy
 Equation of state and Helmholtz free energy for the atomic system of the repulsive Lennard-Jones particles
Ali Mirzaeinia, Farzaneh Feyzi, Seyed Majid Hashemianzadeh
Corresponding author email: feyzi@iust.ac.ir

TABLE I. Compressibility factor and internal energy of the RLJ system obtained from the MC simulation on NVT ensemble.

T* η N Z U* T* η N Z U*
0.60 0.100 500 1.592 0.033 0.90 0.100 500 1.562 0.052
0.60 0.150 500 2.046 0.058 0.90 0.150 500 1.985 0.092
0.60 0.200 500 2.655 0.093 0.90 0.200 500 2.542 0.145
0.60 0.250 500 3.491 0.141 0.90 0.250 500 3.297 0.218
0.60 0.300 500 4.636 0.209 0.90 0.300 500 4.312 0.318
0.60 0.350 500 6.229 0.304 0.90 0.350 500 5.699 0.457
0.60 0.400 500 8.493 0.445 0.90 0.400 500 7.613 0.655
0.60 0.450 500 11.709 0.651 0.90 0.450 500 10.258 0.936

0.70 0.100 500 1.582 0.039 0.95 0.100 500 1.560 0.056
0.70 0.150 500 2.021 0.069 0.95 0.150 500 1.978 0.098
0.70 0.200 500 2.613 0.110 0.95 0.200 500 2.531 0.154
0.70 0.250 500 3.415 0.167 0.95 0.250 500 3.273 0.231
0.70 0.300 500 4.508 0.245 0.95 0.300 500 4.273 0.336
0.70 0.350 500 6.028 0.356 0.95 0.350 500 5.628 0.482
0.70 0.400 500 8.161 0.517 0.95 0.400 500 7.499 0.688
0.70 0.450 500 11.130 0.748 0.95 0.450 500 10.083 0.982

0.75 0.100 500 1.577 0.043 1.00 0.100 500 1.554 0.059
0.75 0.150 500 2.010 0.075 1.00 0.150 500 1.969 0.103
0.75 0.200 500 2.594 0.119 1.00 0.200 500 2.513 0.163
0.75 0.250 500 3.385 0.180 1.00 0.250 500 3.244 0.243
0.75 0.300 500 4.455 0.263 1.00 0.300 500 4.229 0.354
0.75 0.350 500 5.935 0.382 1.00 0.350 500 5.566 0.507
0.75 0.400 500 7.998 0.551 1.00 0.400 500 7.388 0.721
0.75 0.450 500 10.908 0.798 1.00 0.450 500 9.913 1.027
1.00 0.500 500 12.665 1.362
0.80 0.100 500 1.572 0.046
0.80 0.150 500 2.004 0.081 1.00 0.100 1372 1.555 0.059
0.80 0.200 500 2.580 0.128 1.00 0.150 1372 1.969 0.103
0.80 0.250 500 3.350 0.192 1.00 0.200 1372 2.516 0.163
0.80 0.300 500 4.403 0.282 1.00 0.250 1372 3.245 0.243
0.80 0.350 500 5.847 0.407 1.00 0.300 1372 4.227 0.353
0.80 0.400 500 7.858 0.586 1.00 0.350 1372 5.569 0.507
0.80 0.450 500 10.661 0.843 1.00 0.400 1372 7.391 0.722
1.00 0.450 1372 9.910 1.027
0.85 0.100 500 1.568 0.049 1.00 0.500 1372 12.680 1.362
0.85 0.150 500 1.994 0.086
0.85 0.200 500 2.562 0.137 1.05 0.100 500 1.550 0.062
0.85 0.250 500 3.321 0.205 1.05 0.150 500 1.961 0.109
0.85 0.300 500 4.356 0.300 1.05 0.200 500 2.501 0.171
0.85 0.350 500 5.773 0.432 1.05 0.250 500 3.222 0.256
0.85 0.400 500 7.734 0.621 1.05 0.300 500 4.229 0.354
0.85 0.450 500 10.456 0.891 1.05 0.350 500 5.507 0.532
 Equation of state and Helmholtz free energy for the atomic system of the repulsive Lennard-Jones particles
Ali Mirzaeinia, Farzaneh Feyzi, Seyed Majid Hashemianzadeh
Corresponding author email: feyzi@iust.ac.ir

T* η N Z U* T* η N Z U*
1.05 0.400 500 7.297 0.756 1.50 0.100 500 1.522 0.092
1.05 0.450 500 9.759 1.072 1.50 0.150 500 1.904 0.160
1.05 0.500 500 13.157 1.526 1.50 0.200 500 2.404 0.250
1.50 0.250 500 3.058 0.369
1.10 0.100 500 1.547 0.065 1.50 0.300 500 3.923 0.530
1.10 0.150 500 1.954 0.115 1.50 0.350 500 5.069 0.746
1.10 0.200 500 2.491 0.181 1.50 0.400 500 6.602 1.042
1.10 0.250 500 3.200 0.269 1.50 0.450 500 8.667 1.453
1.10 0.300 500 4.158 0.390 1.50 0.500 500 11.442 2.022
1.10 0.350 500 5.451 0.557 1.50 0.550 500 13.164 2.385
1.10 0.400 500 7.203 0.788
1.10 0.450 500 9.603 1.115 1.50 0.100 1372 1.524 0.092
1.10 0.500 500 12.917 1.583 1.50 0.150 1372 1.904 0.160
1.50 0.200 1372 2.404 0.250
1.15 0.100 500 1.545 0.069 1.50 0.250 1372 3.059 0.369
1.15 0.150 500 1.948 0.121 1.50 0.300 1372 3.922 0.529
1.15 0.200 500 0.189 0.189 1.50 0.350 1372 5.069 0.746
1.15 0.250 500 3.182 0.282 1.50 0.400 1372 6.604 1.043
1.15 0.300 500 4.121 0.407 1.50 0.450 1372 8.663 1.452
1.15 0.350 500 5.396 0.581 1.50 0.500 1372 11.434 2.020
1.15 0.400 500 7.115 0.821 1.50 0.550 1372 13.166 2.385
1.15 0.450 500 9.463 1.159
1.15 0.500 500 12.677 1.638 2.00 0.100 500 1.501 0.125
2.00 0.150 500 1.860 0.216
1.25 0.100 500 1.538 0.075 2.00 0.200 500 2.324 0.335
1.25 0.150 500 1.934 0.132 2.00 0.250 500 2.925 0.491
1.25 0.200 500 2.455 0.207 2.00 0.300 500 3.710 0.697
1.25 0.250 500 3.144 0.307 2.00 0.350 500 4.740 0.974
1.25 0.300 500 4.061 0.443 2.00 0.400 500 6.089 1.343
1.25 0.350 500 5.287 0.628 2.00 0.450 500 7.875 1.844
1.25 0.400 500 6.950 0.886 2.00 0.500 500 10.235 2.525
1.25 0.450 500 9.204 1.245 2.00 0.525 500 11.670 2.948
1.25 0.500 500 12.279 1.751 2.00 0.550 500 13.331 3.447

1.40 0.100 500 0.085 1.528 2.00 0.100 1372 1.5011 0.1254
1.40 0.150 500 0.149 1.915 2.00 0.150 1372 1.8604 0.2164
1.40 0.200 500 0.232 2.422 2.00 0.200 1372 2.3268 0.3358
1.40 0.250 500 0.345 3.091 2.00 0.250 1372 2.9273 0.4914
1.40 0.300 500 0.495 3.976 2.00 0.300 1372 3.7128 0.6982
1.40 0.350 500 0.699 5.151 2.00 0.350 1372 4.7424 0.9742
1.40 0.400 500 0.981 6.734 2.00 0.400 1372 6.0941 1.3443
1.40 0.450 500 1.370 8.864 2.00 0.450 1372 7.872 1.8427
1.40 0.500 500 1.916 11.753 2.00 0.500 1372 10.228 2.5223
 Equation of state and Helmholtz free energy for the atomic system of the repulsive Lennard-Jones particles
Ali Mirzaeinia, Farzaneh Feyzi, Seyed Majid Hashemianzadeh
Corresponding author email: feyzi@iust.ac.ir

T* η N Z U* T* η N Z U*
2.00 0.525 1372 11.667 2.946 4.00 0.150 500 1.754 0.436
2.00 0.550 1372 13.338 3.449
9 4.00 0.200 500 2.142 0.664
3 4.00 0.250 500 2.628 0.952
2.50 0.100 500 1.482 0.158 4.00 0.300 500 3.247 1.324
2.50 0.150 500 1.825 0.272 4.00 0.350 500 4.029 1.802
2.50 0.200 500 2.263 0.419 4.00 0.400 500 5.017 2.414
2.50 0.250 500 2.830 0.611 4.00 0.450 500 6.278 3.211
2.50 0.300 500 3.556 0.861 4.00 0.500 500 7.868 4.237
2.50 0.350 500 4.500 1.192 4.00 0.525 500 8.822 4.864
2.50 0.400 500 5.725 1.630 4.00 0.550 500 9.879 5.565
2.50 0.450 500 7.314 2.210 4.00 0.575 500 11.080 6.373
2.50 0.500 500 9.390 2.988 4.00 0.600 500 12.432 7.295
2.50 0.525 500 10.647 3.469 4.00 0.625 500 13.932 8.330
2.50 0.550 500 12.095 4.032
2.50 0.575 500 13.717 4.671 4.50 0.100 500 1.435 0.287
4.50 0.150 500 1.736 0.489
3.00 0.100 500 1.465 0.190 4.50 0.200 500 2.110 0.740
3.00 0.150 500 1.799 0.328 4.50 0.250 500 2.582 1.062
3.00 0.200 500 2.216 0.502 4.50 0.300 500 3.173 1.470
3.00 0.250 500 2.749 0.727 4.50 0.350 500 3.918 1.992
3.00 0.300 500 3.435 1.021 4.50 0.400 500 4.856 2.658
3.00 0.350 500 4.306 1.399 4.50 0.450 500 6.039 3.514
3.00 0.400 500 5.436 1.900 4.50 0.500 500 7.534 4.619
3.00 0.450 500 6.887 2.556 4.50 0.525 500 8.419 5.283
3.00 0.500 500 8.766 3.428 4.50 0.550 500 9.406 6.032
3.00 0.525 500 9.891 3.959 4.50 0.575 500 10.518 6.886
3.00 0.550 500 11.165 4.568 4.50 0.600 500 11.764 7.854
3.00 0.575 500 12.635 5.284 4.50 0.625 500 13.142 8.937

3.50 0.100 500 1.455 0.223 5.00 0.100 500 1.426 0.319
3.50 0.150 500 1.774 0.381 5.00 0.150 500 1.721 0.542
3.50 0.200 500 2.216 0.502 5.00 0.200 500 2.085 0.819
3.50 0.250 500 2.685 0.841 5.00 0.250 500 2.540 1.170
3.50 0.300 500 3.333 1.175 5.00 0.300 500 3.111 1.616
3.50 0.350 500 4.157 1.604 5.00 0.350 500 3.820 2.176
3.50 0.400 500 5.205 2.160 5.00 0.400 500 4.717 2.897
3.50 0.450 500 6.556 2.892 5.00 0.450 500 5.840 3.813
3.50 0.500 500 8.274 3.844 5.00 0.500 500 7.249 4.987
3.50 0.525 500 9.294 4.417 5.00 0.525 500 8.075 5.685
3.50 0.550 500 10.458 5.083 5.00 0.550 500 9.011 6.485
3.50 0.575 500 11.757 5.833 5.00 0.575 500 10.046 7.379
3.50 0.600 500 13.232 6.698 5.00 0.600 500 11.198 8.385
5.00 0.625 500 12.485 9.523
4.00 0.100 500 1.445 0.256 5.00 0.650 500 13.928 10.815
 Equation of state and Helmholtz free energy for the atomic system of the repulsive Lennard-Jones particles
Ali Mirzaeinia, Farzaneh Feyzi, Seyed Majid Hashemianzadeh
Corresponding author email: feyzi@iust.ac.ir

T* η N Z U* T* η N Z U*
6.00 0.100 500 1.413 0.382 0.75 0.525 500 12.852 0.905
6.00 0.150 500 1.692 0.643 0.75 0.550 500 15.092 1.078
6.00 0.200 500 2.041 0.973 0.75 0.575 500 18.187 1.327
6.00 0.250 500 2.470 1.382 0.75 0.600 500 22.374 1.682
6.00 0.300 500 3.003 1.895 0.75 0.625 500 27.839 2.177
6.00 0.350 500 3.663 2.539 0.75 0.650 500 34.719 2.849
6.00 0.400 500 4.483 3.351 0.75 0.675 500 43.009 3.720
6.00 0.450 500 5.515 4.389 0.75 0.700 500 52.737 4.813
6.00 0.500 500 6.786 5.689 0.75 0.720 500 61.569 5.860
6.00 0.525 500 7.524 6.454
6.00 0.550 500 8.363 7.335 0.80 0.500 500 11.089 0.841
6.00 0.575 500 9.284 8.310 0.80 0.525 500 12.594 0.962
6.00 0.600 500 10.313 9.411 0.80 0.550 500 14.710 1.139
6.00 0.625 500 11.444 10.63 0.80 0.575 500 17.620 1.392
6.00 0.650 500 12.713 2
12.01 0.80 0.600 500 21.525 1.750
6.00 0.675 500 14.096 9
13.54 0.80 0.625 500 26.639 2.249
7 0.80 0.650 500 33.054 2.920
0.80 0.675 500 40.810 3.792
0.80 0.700 500 49.917 4.885
Solid Phase 0.80 0.720 500 58.189 5.931

0.60 0.500 500 11.847 0.621 0.85 0.500 500 10.927 0.895
0.60 0.525 500 13.816 0.732 0.85 0.525 500 12.360 1.020
0.60 0.550 500 16.557 0.892 0.85 0.550 500 14.370 1.201
0.60 0.575 500 20.404 1.127 0.85 0.575 500 17.112 1.458
0.60 0.600 500 25.687 1.472 0.85 0.600 500 20.783 1.819
0.60 0.625 500 32.648 1.963 0.85 0.625 500 25.566 2.318
0.60 0.650 500 41.372 2.634 0.85 0.650 500 31.582 2.990
0.60 0.675 500 51.833 3.507 0.85 0.675 500 38.862 3.862
0.60 0.700 500 64.023 4.598 0.85 0.700 500 47.423 4.956
0.60 0.720 500 75.074 5.644 0.85 0.720 500 55.204 6.002

0.70 0.500 500 11.413 0.729 0.90 0.500 500 10.838 0.956
0.70 0.525 500 13.134 0.847 0.90 0.525 500 12.156 1.078
0.70 0.550 500 15.525 1.017 0.90 0.550 500 14.061 1.262
0.70 0.575 500 18.835 1.261 0.90 0.575 500 1.522 1.522
0.70 0.600 500 23.326 1.612 0.90 0.600 500 20.109 1.886
0.70 0.625 500 29.214 2.106 0.90 0.625 500 24.621 2.389
0.70 0.650 500 36.618 2.777 0.90 0.650 500 30.274 3.061
0.70 0.675 500 45.533 3.649 0.90 0.675 500 37.140 3.934
0.70 0.700 500 55.964 4.742 0.90 0.700 500 45.209 5.027
0.70 0.720 500 65.429 5.788 0.90 0.720 500 52.553 6.073

0.75 0.500 500 11.245 0.785 0.95 0.500 500 10.745 1.017
 Equation of state and Helmholtz free energy for the atomic system of the repulsive Lennard-Jones particles
Ali Mirzaeinia, Farzaneh Feyzi, Seyed Majid Hashemianzadeh
Corresponding author email: feyzi@iust.ac.ir

T* η N Z U* T* η N Z U*
0.95 0.525 500 11.967 1.136 1.10 0.625 500 21.663 2.665
0.95 0.550 500 13.780 1.324 1.10 0.650 500 26.238 3.343
0.95 0.575 500 16.238 1.587 1.10 0.675 500 31.792 4.216
0.95 0.600 500 19.512 1.954 1.10 0.700 500 38.362 5.310
0.95 0.625 500 23.765 2.458 1.10 0.720 500 44.356 6.358
0.95 0.650 500 29.109 3.132
0.95 0.675 500 35.591 4.005 1.15 0.525 500 11.361 1.371
0.95 0.700 500 43.225 5.098 1.15 0.550 500 12.866 1.567
0.95 0.720 500 50.180 6.145 1.15 0.575 500 14.902 1.842
1.15 0.600 500 17.603 2.221
1.00 0.525 500 11.792 1.194 1.15 0.625 500 21.082 2.734
1.00 0.550 500 13.521 1.384 1.15 0.650 500 25.441 3.412
1.00 0.575 500 15.863 1.652 1.15 0.675 500 30.746 4.286
1.00 0.600 500 18.967 2.021 1.15 0.700 500 37.020 5.381
1.00 0.625 500 22.992 2.526 1.15 0.720 500 42.753 6.429
1.00 0.650 500 28.056 3.202
1.00 0.675 500 34.199 4.075 1.25 0.525 500 11.159 1.497
1.00 0.700 500 41.441 5.169 1.25 0.550 500 12.497 1.687
1.00 0.720 500 48.043 6.215 1.25 0.575 500 14.383 1.969
1.25 0.600 500 16.865 2.353
1.00 0.525 1372 11.791 1.193 1.25 0.625 500 20.051 2.869
1.00 0.550 1372 13.515 7
1.383 1.25 0.650 500 24.046 3.551
1.00 0.575 1372 15.861 1
1.650 1.25 0.675 500 28.906 4.427
1.00 0.600 1372 18.972 9
2.021 1.25 0.700 500 34.659 5.521
1.00 0.625 1372 23.001 7
2.527 1.25 0.720 500 39.924 6.569
1.00 0.650 1372 28.055 8
3.202
1.00 0.675 1372 34.203 4.076 1.40 0.525 500 10.909 1.689
1.00 0.700 1372 41.446 1
5.169 1.40 0.550 500 12.053 1.872
1.00 0.720 1372 6.2163 6
6.216 1.40 0.575 500 13.733 2.159
3 1.40 0.600 500 15.941 2.550
1.05 0.525 500 11.640 1.254 1.40 0.625 500 18.778 3.073
1.05 0.550 500 13.282 1.445 1.40 0.650 500 22.317 3.757
1.05 0.575 500 15.517 1.715 1.40 0.675 500 26.636 4.636
1.05 0.600 500 18.469 2.088 1.40 0.700 500 31.751 5.731
1.05 0.625 500 22.304 2.597 1.40 0.720 500 36.437 6.779
1.05 0.650 500 27.100 3.272
1.05 0.675 500 32.935 4.145 1.50 0.550 500 11.814 1.999
1.05 0.700 500 39.827 5.239 1.50 0.575 500 13.361 2.284
1.05 0.720 500 46.112 6.287 1.50 0.600 500 15.426 2.681
1.50 0.625 500 18.064 3.207
1.10 0.525 500 11.486 1.311 1.50 0.650 500 21.352 3.893
1.10 0.550 500 13.064 1.506 1.50 0.675 500 25.367 4.773
1.10 0.575 500 15.193 1.778 1.50 0.700 500 30.134 5.870
1.10 0.600 500 18.014 2.154 1.50 0.720 500 34.503 6.919
 Equation of state and Helmholtz free energy for the atomic system of the repulsive Lennard-Jones particles
Ali Mirzaeinia, Farzaneh Feyzi, Seyed Majid Hashemianzadeh
Corresponding author email: feyzi@iust.ac.ir

T* η N Z U* T* η N Z U*
1.50 0.550 1372 11.800 1.996 4.00 0.650 500 12.782 7.250
1.50 0.575 1372 13.363 2.285 4.00 0.675 500 14.182 8.139
1.50 0.600 1372 15.424 2.680 4.00 0.700 500 15.880 9.250
1.50 0.625 1372 18.057 3.205 4.00 0.720 500 17.461 10.313
1.50 0.650 1372 21.359 3.895
1.50 0.675 1372 25.372 4.774 4.50 0.650 500 12.247 7.967
1.50 0.700 1372 30.135 5.871 4.50 0.675 500 13.433 8.816
1.50 0.720 1372 34.505 6.920 4.50 0.700 500 14.926 9.925
4.50 0.720 500 16.326 10.992
2.00 0.575 500 12.049 2.921
2.00 0.600 500 13.561 3.325 5.00 0.675 500 12.856 9.519
2.00 0.625 500 15.520 3.868 5.00 0.700 500 14.169 10.607
2.00 0.650 500 17.959 4.569 5.00 0.720 500 15.405 11.658
2.00 0.675 500 20.927 5.458
2.00 0.700 500 24.456 6.558 6.00 0.700 500 13.044 11.990
2.00 0.720 500 27.714 7.612 6.00 0.720 500 14.037 13.011

2.00 0.575 1372 12.050 2.921

2.00 0.600 1372 13.572 3.328
2.00 0.625 1372 15.525 3.869
2.00 0.650 1372 17.964 4.571
2.00 0.675 1372 20.929 5.458
2.00 0.700 1372 6.560 24.46
2.00 0.720 1372 7.613 1
27.71
5
2.50 0.600 500 12.443 3.983
2.50 0.625 500 13.968 4.525
2.50 0.650 500 15.891 5.234
2.50 0.675 500 18.243 6.132
2.50 0.700 500 21.046 7.242
2.50 0.720 500 23.628 8.297

3.00 0.600 500 11.733 4.673

3.00 0.625 500 12.931 5.189
3.00 0.650 500 14.502 5.897
3.00 0.675 500 16.450 6.806
3.00 0.700 500 18.757 7.915
3.00 0.720 500 20.897 8.975

3.50 0.625 500 12.212 5.876

3.50 0.650 500 13.517 6.569
3.50 0.675 500 15.147 7.466
3.50 0.700 500 17.113 8.582
3.50 0.720 500 18.942 9.650
 Equation of state and Helmholtz free energy for the atomic system of the repulsive Lennard-Jones particles
Ali Mirzaeinia, Farzaneh Feyzi, Seyed Majid Hashemianzadeh
Corresponding author email: feyzi@iust.ac.ir

TABLE II. Compressibility factor and internal energy of the RLJ system obtained from the MC simulation on NPT ensemble.

T* P* N ρ U* T* P* N ρ U*
0.70 6.00 500 0.835 0.680 0.90 11.00 500 0.935 1.245
0.70 6.30 500 0.846 0.709 0.90 11.30 500 0.941 1.275
0.70 6.60 500 0.856 0.739 0.90 11.60 500 0.947 1.306
0.70 6.90 500 0.866 0.767 0.90 11.90 500 0.953 1.336
0.70 7.20 500 0.875 0.798 0.90 12.20 500 0.959 1.366
0.70 7.50 500 0.884 0.826 0.90 12.50 500 0.964 1.397
0.70 7.80 500 0.893 0.855
0.70 8.10 500 0.902 0.885 1.00 10.00 500 0.897 1.181
0.70 8.40 500 0.909 0.913 1.00 10.30 500 0.904 1.211
0.70 8.70 500 0.917 0.942 1.00 10.60 500 0.911 1.242
0.70 9.00 500 0.925 0.970 1.00 10.90 500 0.917 1.273
0.70 9.30 500 0.932 0.999 1.00 11.20 500 0.924 1.303
0.70 9.60 500 0.939 1.028 1.00 11.50 500 0.930 1.334
0.70 9.90 500 0.946 1.057 1.00 11.80 500 0.936 1.365
0.70 10.20 500 0.953 1.086 1.00 12.10 500 0.942 1.395
0.70 10.50 500 0.959 1.114 1.00 12.40 500 0.948 1.424
1.00 12.70 500 0.953 1.457
0.80 8.00 500 0.879 0.910 1.00 13.00 500 0.959 1.485
0.80 8.30 500 0.887 0.941 1.00 13.30 500 0.964 1.516
0.80 8.60 500 0.896 0.970 1.00 13.60 500 0.969 1.546
0.80 8.90 500 0.903 0.999 1.00 13.90 500 0.974 1.578
0.80 9.20 500 0.911 1.030 1.00 14.20 500 0.980 1.607
0.80 9.50 500 0.918 1.059 1.00 14.50 500 0.984 1.638
0.80 9.80 500 0.925 1.088
0.80 10.10 500 0.932 1.118 1.15 13.00 500 0.938 1.543
0.80 10.40 500 0.939 1.147 1.15 13.30 500 0.944 1.574
0.80 10.70 500 0.945 1.178 1.15 13.60 500 0.949 1.605
0.80 11.00 500 0.951 1.205 1.15 13.90 500 0.954 1.635
0.80 11.30 500 0.957 1.235 1.15 14.20 500 0.960 1.667
0.80 11.60 500 0.963 1.264 1.15 14.50 500 0.965 1.697
0.80 11.90 500 0.969 1.294 1.15 14.80 500 0.969 1.729
0.80 12.20 500 0.975 1.323 1.15 15.10 500 0.974 1.760
0.80 12.50 500 0.980 1.352 1.15 15.40 500 0.979 1.790
1.15 15.70 500 0.984 1.822
0.90 8.00 500 0.861 0.943 1.15 16.00 500 0.988 1.851
0.90 8.30 500 0.870 0.974 1.15 16.30 500 0.993 1.881
0.90 8.60 500 0.878 1.005 1.15 16.60 500 0.997 1.912
0.90 8.90 500 0.886 1.035 1.15 16.90 500 1.001 1.944
0.90 9.20 500 0.894 1.066 1.15 17.20 500 1.006 1.976
0.90 9.50 500 0.901 1.095 1.15 17.50 500 1.010 2.005
0.90 9.80 500 0.908 1.126
0.90 10.10 500 0.915 1.157 2.00 28.00 500 1.050 3.446
0.90 10.40 500 0.922 1.185 2.00 28.30 500 1.053 3.479
0.90 10.70 500 0.928 1.217 2.00 28.60 500 1.056 3.512
 Equation of state and Helmholtz free energy for the atomic system of the repulsive Lennard-Jones particles
Ali Mirzaeinia, Farzaneh Feyzi, Seyed Majid Hashemianzadeh
Corresponding author email: feyzi@iust.ac.ir

T* P* N ρ U* T* P* N ρ U*
2.00 28.90 500 1.059 3.543 3.00 54.00 500 1.174 6.616
2.00 29.20 500 1.061 3.576 3.00 55.00 500 1.180 6.724
2.00 29.50 500 1.064 3.607 3.00 56.00 500 1.185 6.827
2.00 29.80 500 1.067 3.636
2.00 30.10 500 1.070 3.673 5.00 75.00 500 1.196 9.573
2.00 30.40 500 1.072 3.702 5.00 85.00 500 1.236 10.656
2.00 30.70 500 1.075 3.736 5.00 95.00 500 1.273 11.720
2.00 31.00 500 1.078 3.765 5.00 99.00 500 1.286 12.143
2.00 31.30 500 1.080 3.798 5.00 100.00 500 1.290 12.247
2.00 31.60 500 1.083 3.831 5.00 101.00 500 1.293 12.348
2.00 31.90 500 1.085 3.862 5.00 102.00 500 1.296 12.458
2.00 32.20 500 1.088 3.897 5.00 103.00 500 1.299 12.565
2.00 32.50 500 1.090 3.926 5.00 104.00 500 1.302 12.666
5.00 105.00 500 1.305 12.777
2.74 20.00 500 0.908 2.769 5.00 106.00 500 1.308 12.873
2.74 35.00 500 1.063 4.465 5.00 107.00 500 1.312 12.972
2.74 40.00 500 1.101 5.013 5.00 108.00 500 1.314 13.083
2.74 41.00 500 1.108 5.119 5.00 109.00 500 1.318 13.190
2.74 42.00 500 1.115 5.227 5.00 110.00 500 1.321 13.297
2.74 43.00 500 1.122 5.335 5.00 111.00 500 1.324 13.405
2.74 44.00 500 1.128 5.445
2.74 45.00 500 1.135 5.553
2.74 46.00 500 1.141 5.658 Solid Phase
2.74 47.00 500 1.147 5.767
2.74 48.00 500 1.153 5.870 0.70 20.50 500 1.162 1.764
2.74 49.00 500 1.159 5.982 0.70 13.00 500 1.077 1.141
2.74 50.00 500 1.165 6.081 0.70 11.50 500 1.052 1.023
2.74 51.00 500 1.171 6.196 0.70 11.00 500 1.042 0.984
2.74 52.00 500 1.176 6.303 0.70 10.50 500 1.033 0.945
2.74 53.00 500 1.182 6.407 0.70 10.00 500 1.022 0.907
0.70 9.50 500 1.010 0.868
3.00 20.00 500 0.892 2.825 0.70 9.00 500 0.997 0.830
3.00 35.00 500 1.049 4.550 0.70 8.50 500 0.983 0.792
3.00 40.00 500 1.087 5.104 0.70 8.00 500 0.967 0.756
3.00 44.00 500 1.115 5.535 0.70 7.50 500 0.950 0.721
3.00 45.00 500 1.121 5.647 0.70 7.00 500 0.929 0.686
3.00 46.00 500 1.128 5.753
3.00 47.00 500 1.134 5.865 0.80 35.00 500 1.254 3.122
3.00 48.00 500 1.140 5.976 0.80 30.00 500 1.225 2.660
3.00 49.00 500 1.146 6.079 0.80 25.00 500 1.190 2.208
3.00 50.00 500 1.152 6.187 0.80 20.50 500 1.153 1.815
3.00 51.00 500 1.157 6.295 0.80 13.00 500 1.061 1.190
3.00 52.00 500 1.163 6.404 0.80 11.50 500 1.034 1.071
3.00 53.00 500 1.169 6.507 0.80 11.00 500 1.023 1.032
 Equation of state and Helmholtz free energy for the atomic system of the repulsive Lennard-Jones particles
Ali Mirzaeinia, Farzaneh Feyzi, Seyed Majid Hashemianzadeh
Corresponding author email: feyzi@iust.ac.ir

T* P* N ρ U* T* P* N ρ U*
0.80 10.50 500 1.013 0.992 2.00 33.00 500 1.163 3.498
0.80 10.00 500 1.000 0.955 2.00 32.50 500 1.159 3.449
0.80 9.50 500 0.987 0.915 2.00 32.00 500 1.154 3.409
0.80 9.00 500 0.973 0.879 2.00 31.50 500 1.150 3.362
0.80 8.50 500 0.956 0.842 2.00 31.00 500 1.145 3.317
2.00 30.50 500 1.141 3.269
0.90 15.00 500 1.078 1.401 2.00 30.00 500 1.136 3.230
0.90 14.50 500 1.070 1.360 2.00 29.50 500 1.131 3.186
0.90 14.00 500 1.063 1.319 2.00 29.00 500 1.126 3.137
0.90 13.50 500 1.054 1.278 2.00 28.50 500 1.121 3.096
0.90 13.00 500 1.045 1.240 2.00 28.00 500 1.115 3.054
0.90 12.50 500 1.036 1.198 2.00 27.50 500 1.110 3.006
0.90 12.00 500 1.026 1.158
0.90 11.50 500 1.015 1.118 2.74 49.00 500 1.226 5.312
0.90 11.00 500 1.003 1.080 2.74 48.00 500 1.221 5.212
0.90 10.50 500 0.991 1.042 2.74 47.00 500 1.214 5.130
0.90 10.00 500 0.977 1.004 2.74 46.00 500 1.208 5.034
0.90 9.50 500 0.962 0.967 2.74 45.00 500 1.201 4.941
2.74 44.00 500 1.195 4.848
1.00 16.00 500 1.079 1.532 2.74 43.00 500 1.187 4.761
1.00 15.50 500 1.072 1.489 2.74 42.00 500 1.180 4.672
1.00 15.00 500 1.064 1.450 2.74 41.00 500 1.172 4.578
1.00 14.50 500 1.056 1.407 2.74 40.00 500 1.164 4.490
1.00 14.00 500 1.047 1.367 2.74 39.00 500 1.156 4.403
1.00 13.50 500 1.038 1.325 2.74 38.00 500 1.147 4.315
1.00 13.00 500 1.028 1.286
1.00 12.50 500 1.018 1.247 3.00 53.00 500 1.236 5.801
1.00 12.00 500 1.007 1.206 3.00 52.00 500 1.230 5.709
1.00 11.50 500 0.995 1.168 3.00 51.00 500 1.224 5.616
1.00 11.00 500 0.982 1.132 3.00 50.00 500 1.218 5.528
1.00 10.50 500 0.945 1.144 3.00 49.00 500 1.212 5.430
3.00 48.00 500 1.205 5.338
1.15 38.00 500 1.251 3.570 3.00 47.00 500 1.199 5.252
1.15 27.50 500 1.183 2.603 3.00 46.00 500 1.192 5.156
1.15 17.00 500 1.073 1.687
1.15 16.50 500 1.066 1.645 5.00 107.00 500 1.379 11.761
1.15 16.00 500 1.058 1.604 5.00 106.00 500 1.376 11.656
1.15 15.50 500 1.050 1.562 5.00 105.00 500 1.372 11.569
1.15 15.00 500 1.041 1.523 5.00 104.00 500 1.369 11.481
1.15 14.50 500 1.032 1.480 5.00 103.00 500 1.366 11.377
1.15 14.00 500 1.022 1.441 5.00 102.00 500 1.362 11.289
1.15 13.50 500 1.012 1.400 5.00 101.00 500 1.359 11.187
1.15 13.00 500 1.000 1.365 5.00 100.00 500 1.356 11.091
1.15 12.50 500 0.988 1.328 5.00 99.00 500 1.352 10.997