AUTOR: IGOR FERNANDES

Sistema/Minimização
Componentes
N (total)
x do metanol
x da água
N.metanol
N.água
ρ (kg/m3)
T(K)
Hamiltoniano

n° do Par
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20

Média
Desvio Padrão
istema/Minimização Dados Originais Dados DM
int int
Metanol/Água (EAA )teo (kJ/mol) -12.3 (EAA ) (kJ/mol)
200 (EBB)teo (kJ/mol) -11.852 (EBB) (kJ/mol)
0.4576 (EAB)teo (kJ/mol) -12.247 (EAB) (kJ/mol)
0.5424 Δuij (kJ/mol) -0.395 Δuij (kJ/mol)
92 Δuji (kJ/mol) 0.053 Δuji (kJ/mol)
108
0.87
298.15
PH3

metanol/metanol
int
E MET
(kJ/mol) EAB_MET (eV) EA_MET (eV) EB_MET (eV)
-1.25280000000203 -948.01514 -473.94532 -474.05677
-2.17248000000473 -948.02038 -473.99071 -474.00704
-1.73087999999552 -947.9825 -473.91418 -474.05029
-2.96736000000055 -948.01309 -474.00909 -473.97309
-4.17983999999524 -947.99975 -473.91008 -474.04613
-3.03647999999521 -948.14721 -474.07987 -474.03571
-2.37215999999717 -947.9778 -474.00697 -473.94612
-0.461760000001959 -947.91809 -473.92472 -473.98856
-1.84415999999874 -948.0234 -474.07305 -473.93114
-1.2537599999996 -948.06367 -474.02826 -474.02235
-1.61567999999716 -948.04811 -474.00059 -474.03069
-4.71071999999731 -948.05512 -473.94213 -474.06392
0.920640000005733 -947.78829 -473.90641 -473.89147
-0.885120000002644 -948.03727 -474.00927 -474.01878
-3.4732799999947 -948.00925 -473.94819 -474.02488
-0.660479999996824 -947.88118 -473.96359 -473.91071
-0.712319999996907 -948.0568 -474.0462 -474.00318
-1.11360000000423 -947.95045 -473.99304 -473.94581
1.29504000000452 -947.90312 -473.95125 -473.96536
-1.92671999999766 -948.10325 -474.06673 -474.01645
-1.70770 -947.99969 -473.98548 -473.99642
1.51031 0.08146 0.05517 0.05032

menor maior
12 19
 SIMULAÇÃO 1 - PH3 e 0,86

Dados DM Desvio
-1.70770 86%
-5.889839999999 52%
-4.47105599999914 64%
1.41878399999987 459%
-2.76336000000074 600%

água/água
int
EAG (kJ/mol) EAB_AG (eV) EA_AG (eV) EB_AG (eV) EMET.AGint (kJ/mol)
-9.67968000000292 -649.66794 -324.78175 -324.78536 0.423360000006142
-5.87039999999979 -649.59343 -324.76245 -324.76983 -7.76255999999739
-11.0236799999984 -649.57665 -324.72447 -324.73735 -1.40063999999438
-6.38304000000426 -649.62237 -324.77183 -324.78405 -5.21184000000358
-2.30591999999524 -649.57864 -324.78367 -324.77095 -5.95008000000053
-8.66495999999461 -649.59011 -324.71649 -324.78336 -4.79999999999563
-8.66495999999461 -649.59011 -324.71649 -324.78336 -2.5190399999974
-0.761279999998806 -649.55341 -324.7815 -324.76398 -0.604800000000978
-9.67968000000292 -649.66794 -324.78175 -324.78536 -11.2300799999957
-1.58879999999954 -649.5245 -324.78216 -324.72579 -2.3174399999989
-4.2124800000056 -649.52993 -324.75248 -324.73357 -9.63263999999617
-10.535999999991 -649.65366 -324.77748 -324.76643 -5.67455999999766
-14.3472000000002 -649.68533 -324.75182 -324.78406 -2.28576000000794
1.60992000000624 -649.53879 -324.78452 -324.77104 -10.7750399999986
-3.39071999999578 -649.59876 -324.77836 -324.78508 -5.29824000000372
-0.896640000000843 -649.57771 -324.78534 -324.78303 -7.49375999999938
-4.58879999999954 -649.60222 -324.7842 -324.77022 -0.435840000001917
-7.45056000000477 -649.59148 -324.74211 -324.77176 -4.95744000000195
-7.05791999999747 -649.54991 -324.70004 -324.77635 -0.754559999999401
-2.30400000000009 -649.58263 -324.77465 -324.78398 -0.740159999997559
-5.889839999999 -649.59378 -324.76168 -324.77075 -4.47105599999914
4.16802606978436 0.04604 0.02746 0.01813 3.5749166300152

menor maior
13 14
 metanol/água
EAB_MET.AG (eV) EA_MET.AG (eV) EB_MET.AG (eV) Δuij (kJ/mol)
-798.85299 -474.07305 -324.78435 10.1030400000091
-798.91552 -474.05029 -324.78437 -1.8921599999976
-798.7067 -473.91417 -324.77794 9.62304000000404
-798.77822 -473.93863 -324.7853 1.17120000000068
-798.81016 -473.96359 -324.78459 -3.64416000000529
-798.7736 -473.94612 -324.77748 3.86495999999897
-798.68788 -473.87726 -324.78438 6.1459199999972
-798.73546 -473.94532 -324.78384 0.156479999997828
-798.9023 -474.00696 -324.77836 -1.55039999999281
-798.77411 -473.96536 -324.78461 -0.728639999999359
-798.94745 -474.0744 -324.77271 -5.42015999999057
-798.55079 -473.71433 -324.77735 4.86143999999331
-798.79285 -473.99269 -324.77635 12.0614399999922
-798.82488 -473.93114 -324.7815 -12.3849600000049
-798.71986 -473.94818 -324.71649 -1.90752000000794
-798.8951 -474.04916 -324.76788 -6.59711999999854
-798.74134 -474.01878 -324.71802 4.15295999999762
-798.73486 -473.92472 -324.7585 2.49312000000282
-798.8161 -474.02488 -324.78336 6.30335999999807
-798.81423 -474.02158 -324.78494 1.56384000000253
-798.78872 -473.96903 -324.77312 1.41878399999987
0.09165 0.08192 0.02027 6.03932386124764

menor maior
9 1
 Δuji (kJ/mol)
1.67616000000817
-5.59007999999267
0.33024000000114
-2.24448000000302
-1.77024000000529
-1.76352000000043
-0.146880000000238
-0.143039999999019
-9.38591999999699
-1.06367999999929
-8.01695999999902
-0.963840000000346
-3.20640000001367
-9.88991999999598
-1.82496000000901
-6.83328000000256
0.27647999999499
-3.84383999999773
-2.04960000000392
1.1865600000001
-2.76336000000074
3.44713047822233