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[求助]
求助大神，計算mof5的熱導率的過程中，結果總能是負的，熱導率最后也是負的
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平衡部分數(shù)據(jù)： Step Temp E_pair E_mol TotEng Press 0 250 -796.18996 309.18621 -476.43673 -27587.491 200000 263.91977 -1100.1193 445.92163 -643.04233 -27149.502 400000 258.37767 -1107.1462 447.7228 -648.50224 -26693.119 600000 252.01363 -1106.3496 445.52656 -650.17091 -27261.984 800000 247.49495 -1097.6684 447.06745 -640.13982 -26437.505 1000000 245.44531 -1105.2506 448.38909 -646.48705 -26955.997 1200000 240.60457 -1098.6565 447.77748 -640.7091 -27447.009 1400000 244.99345 -1103.3242 446.0354 -646.93341 -26802.847 1600000 253.36949 -1110.3502 446.62785 -653.01292 -28008.279 1800000 252.34107 -1106.4269 446.14769 -649.6132 -25938.941 2000000 276.97716 -1099.3408 447.04626 -640.58724 -26712.321 2200000 242.2428 -1111.028 448.68339 -652.10549 -26388.893 2400000 249.38836 -1102.0896 446.28939 -645.25903 -26182.216 2600000 243.7666 -1108.6026 446.56091 -651.73811 -26880.917 2800000 254.91696 -1100.0439 446.12472 -643.1443 -26979.293 3000000 225.61761 -1105.0212 445.37577 -650.10898 -27096.666 3200000 253.62239 -1104.9272 446.40932 -647.79776 -27618.523 3400000 252.23949 -1103.0143 446.48834 -645.86432 -26744.886 3600000 259.73271 -1107.5893 445.15027 -651.46062 -27366.074 3800000 259.43646 -1104.1231 445.38676 -647.77046 -27629.793 4000000 239.93525 -1096.5111 444.86098 -641.50854 -26626.801 4200000 247.0312 -1106.5983 447.51419 -648.64261 -27187.229 4400000 265.42215 -1103.3514 446.62271 -645.50982 -26866.149 4600000 225.13761 -1098.8631 447.45055 -641.89638 -25714.269 4800000 256.61384 -1099.2096 445.1376 -643.22539 -25979.456 5000000 248.89004 -1103.7285 445.18697 -648.02146 -26954.126 5200000 234.16057 -1096.1484 447.47105 -638.77981 -26946.3 5400000 236.33898 -1106.8942 446.12803 -650.77661 -26597.924 5600000 243.20822 -1101.3155 445.76203 -645.27356 -27617.184 5800000 263.89885 -1110.4894 447.39708 -651.9378 -26523.267 6000000 277.31507 -1101.9414 448.11808 -642.10174 -26899.341 6200000 231.56167 -1099.9977 446.60595 -643.60412 -27016.58 6400000 231.22959 -1101.1659 445.2783 -646.11399 -26845.767 6600000 259.0404 -1105.9856 446.26609 -648.77038 -27899.243 6800000 243.38536 -1097.1633 447.53589 -639.33996 -27179.108 7000000 273.16762 -1107.8133 447.44664 -648.8204 -26720.39 7200000 252.86645 -1103.438 446.78347 -645.96636 -27153.41 7400000 243.39935 -1100.7669 445.86519 -644.61373 -25375.259 7600000 227.80159 -1096.3621 446.87172 -639.86162 -26286.651 7800000 257.74695 -1108.6943 448.24993 -649.5499 -27431.685 8000000 242.71523 -1100.2846 447.12001 -642.9055 -26149.312 8200000 247.60424 -1100.7172 445.94877 -644.30264 -27205.423 8400000 248.99724 -1109.0465 446.65905 -651.86281 -27672.015 8600000 246.89279 -1101.7555 446.32831 -644.99147 -26564.33 8800000 260.23616 -1101.7379 446.5832 -644.15503 -27291.927 9000000 250.32571 -1109.6592 447.80058 -651.27786 -26593.675 9200000 242.68549 -1105.0229 445.16855 -649.59652 -26581.949 9400000 265.605 -1106.086 446.71931 -648.14007 -26649.525 9600000 248.88621 -1104.8357 445.7092 -648.60661 -27709.21 9800000 244.64861 -1112.9628 447.64726 -654.97472 -27247.145 10000000 261.15694 -1104.9331 446.20072 -647.6938 -26707.705 計算部分數(shù)據(jù)： Step Temp Jx Jy Jz k11 k22 k33 V 0 261.15694 -0.0025994812 0.011284375 -0.015216037 0.0034556018 0.065118646 0.11840047 17237.493 200000 260.50463 -0.0030668562 0.032537873 0.0089223999 -36.830215 -23.184658 9.4418577 17237.493 400000 254.08838 -0.014239271 0.0064674789 0.039733172 -2.2392065 5.481508 -12.867946 17237.493 600000 251.93585 -0.0043738832 0.028400025 -0.00099813423 -1.283099 4.0367921 -15.50204 17237.493 800000 258.24378 -0.0065397849 0.013139897 -0.0085593351 2.7027204 4.3249172 -6.4763558 17237.493 1000000 271.58854 -2.0526566e-05 0.005934875 0.012944193 0.75780165 2.8526147 0.28853067 17237.493 1200000 253.46226 -0.0040902458 0.0039802048 0.015534558 2.4640242 3.3996651 -2.5725922 17237.493 1400000 248.43204 -0.0080965701 -0.0049006736 -0.018114883 3.1207754 -1.5102399 -4.324174 17237.493 1600000 240.60115 -0.031358064 0.0097617472 -0.02405391 2.8328011 -3.2824721 -5.1131883 17237.493 1800000 256.04229 0.004275687 -0.015738706 0.0035405627 2.2596161 -2.4991995 -4.9701033 17237.493 2000000 267.06303 0.014130595 -0.013127115 -0.036307559 2.4648082 -1.0198183 -3.8752839 17237.493 2200000 253.82787 0.0065388258 0.027389622 0.013941299 3.2823013 -1.0793821 -3.9131469 17237.493 2400000 251.15435 0.0093779688 -0.015351413 0.00903295 4.0721968 0.069023655 -4.6069761 17237.493 2600000 257.77067 -0.0025188006 -0.0050785411 -0.010223248 3.066643 0.58184354 -4.7980074 17237.493 2800000 271.20006 -0.0089249291 -0.0037349353 0.02009913 3.1182215 0.8575547 -4.2740582 17237.493 3000000 251.4511 0.018203526 -0.020908062 -0.011825203 1.2907527 0.78312616 -4.2782373 17237.493 3200000 250.54589 -0.019364058 0.012276843 0.00031205885 0.085456595 0.85427334 -3.8939284 17237.493 3400000 255.29356 -0.0014804313 -0.0033163348 -0.0075802746 -0.089770242 1.4030699 -3.7894368 17237.493 3600000 248.67666 -0.0099735724 -0.0097662835 0.0011342528 -0.11927795 1.3118107 -3.9227909 17237.493 3800000 273.5298 -0.026347136 -0.0058877767 0.032418113 -0.3697368 1.579961 -3.472436 17237.493 4000000 266.15073 0.012791192 0.01048405 0.0094898819 -0.81876463 1.1767604 -4.4351139 17237.493 4200000 261.46136 -0.0013242655 -0.0036918448 -0.0070125005 -0.87524135 1.6138231 -4.7087663 17237.493 4400000 276.90004 0.019976625 0.0071446495 0.017175263 -1.5869376 1.3595292 -4.0831823 17237.493 4600000 273.84886 0.011622293 0.014663576 -0.0080341173 -2.8500711 1.1639225 -3.6510808 17237.493 4800000 265.48189 0.00036766171 -0.0088008811 0.010410327 -2.0889789 1.4135348 -4.1235318 17237.493 5000000 263.89015 0.024120781 0.0070826575 0.018814439 -1.7159845 1.0361756 -2.7693428 17237.493 5200000 253.89378 -0.00071092326 0.013112935 0.010249043 -2.1163275 0.45543466 -2.62858 17237.493 5400000 268.11721 -0.00033112776 -0.030122371 0.0054852994 -2.09985 0.20160931 -2.1292114 17237.493 5600000 269.03785 0.0088014537 -0.0048031305 -0.0073922866 -1.7764548 -0.085215668 -1.9872196 17237.493 5800000 263.00476 -0.018164484 0.0025258081 -0.0056360656 -2.0809005 -0.049385281 -2.2566566 17237.493 6000000 264.54441 -0.021167787 0.028783462 -0.012516224 -1.8761161 -0.22265822 -1.9054626 17237.493 6200000 260.25944 0.0008360798 0.0088697237 -0.0070485605 -1.9870279 -0.48038157 -1.6186855 17237.493 6400000 264.152 0.011538959 -0.0089444457 -0.011257274 -1.5994191 -0.34772438 -1.5752987 17237.493 6600000 247.06388 0.0071326648 0.011381546 -0.011867432 -1.3366068 -1.0077107 -1.5405353 17237.493 6800000 265.43023 0.0055763143 0.0020435238 -0.010920073 -2.1481894 -0.51428673 -1.5828595 17237.493 7000000 250.82983 0.045191813 -0.00010021736 0.022851175 -2.7011989 -0.11728695 -1.8765805 17237.493 7200000 258.87123 -0.0023162883 -0.014757158 -0.0074407538 -2.4461917 0.12502901 -1.7251118 17237.493 7400000 259.00143 0.0098144729 -0.031478915 -0.0061184253 -2.3344564 0.86312067 -0.97786645 17237.493 7600000 247.8675 0.0025921208 0.01228994 0.0026810598 -2.4342515 1.2991966 -0.66034655 17237.493 7800000 258.37942 0.0033376034 -0.0083507889 0.02191874 -2.3027212 1.6735461 -0.43666474 17237.493 8000000 256.75304 -0.0034362654 -5.4522299e-05 0.013292814 -1.9622413 1.9186999 -0.35779411 17237.493 |
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