#include "NGCal.h" #include "Detail.h" #include "Therm.h" #include #include static void CprCvrHS(NGParSTRUCT *ptNGPar, Detail *ptD); static double H(NGParSTRUCT *ptNGPar, Detail *ptD); static double S(NGParSTRUCT *ptNGPar, Detail *ptD); static void HS_Mode(NGParSTRUCT *ptNGPar, Detail *ptD, double H_target, double S_target, bool bGuess); double CalTH = 4.1840; double GK_root[5] = { 0.14887433898163121088, 0.43339539412924719080, 0.67940956829902440263, 0.86506336668898451073, 0.97390652851717172008 }; double GK_weight[5] = { 0.29552422471475286217, 0.26926671930999634918, 0.21908636251598204295, 0.14945134915058059038, 0.066671344308688137179 }; int GK_points = 5; double ThermConstants[NUMBEROFCOMPONENTS][11] = { {-29776.4, 7.95454, 43.9417, 1037.09, 1.56373, 813.205, -24.9027, 1019.98,-10.1601, 1070.14,-20.0615}, {-3495.34, 6.95587, 0.272892, 662.738,-0.291318,-680.562, 1.78980, 1740.06, 0.0, 100.0, 4.49823}, { 20.7307, 6.96237, 2.68645, 500.371,-2.56429,-530.443, 3.91921, 500.198, 2.13290, 2197.22, 5.81381}, {-37524.4, 7.98139, 24.3668, 752.320, 3.53990, 272.846, 8.44724, 1020.13,-13.2732, 869.510,-22.4010}, {-56072.1, 8.14319, 37.0629, 735.402, 9.38159, 247.190, 13.4556, 1454.78,-11.7342, 984.518,-24.0426}, {-13773.1, 7.97183, 6.27078, 2572.63, 2.05010, 1156.72, 0.0, 100.0, 0.0, 100.0, -3.24989}, {-10085.4, 7.94680,-0.08380, 433.801, 2.85539, 843.792, 6.31595, 1481.43,-2.88457, 1102.23,-0.51551}, {-5565.60, 6.66789, 2.33458, 2584.98, .749019, 559.656, 0.0, 100.0, 0.0, 100.0, -7.94821}, {-2753.49, 6.95854, 2.02441, 1541.22, .096774, 3674.81, 0.0, 100.0, 0.0, 100.0, 6.23387}, {-3497.45, 6.96302, 2.40013, 2522.05, 2.21752, 1154.15, 0.0, 100.0, 0.0, 100.0, 9.19749}, {-72387.0, 17.8143, 58.2062, 1787.39, 40.7621, 808.645, 0.0, 100.0, 0.0, 100.0, -44.1341}, {-72674.8, 18.6383, 57.4178, 1792.73, 38.6599, 814.151, 0.0, 100.0, 0.0, 100.0, -46.1938}, {-91505.5, 21.3861, 74.3410, 1701.58, 47.0587, 775.899, 0.0, 100.0, 0.0, 100.0, -60.2474}, {-83845.2, 22.5012, 69.5789, 1719.58, 46.2164, 802.174, 0.0, 100.0, 0.0, 100.0, -62.2197}, {-94982.5, 26.6225, 80.3819, 1718.49, 55.6598, 802.069, 0.0, 100.0, 0.0, 100.0, -77.5366}, {-103353., 30.4029, 90.6941, 1669.32, 63.2028, 786.001, 0.0, 100.0, 0.0, 100.0, -92.0164}, {-109674., 34.0847, 100.253, 1611.55, 69.7675, 768.847, 0.0, 100.0, 0.0, 100.0, -106.149}, {-122599., 38.5014, 111.446, 1646.48, 80.5015, 781.588, 0.0, 100.0, 0.0, 100.0, -122.444}, {-133564., 42.7143, 122.173, 1654.85, 90.2255, 785.564, 0.0, 100.0, 0.0, 100.0, -138.006}, { 0.0, 4.9680, 0.0, 100.0, 0.0, 100.0, 0.0, 100.0, 0.0, 100.0, 0.0 }, { 0.0, 4.9680, 0.0, 100.0, 0.0, 100.0, 0.0, 100.0, 0.0, 100.0, 0.0 } }; static double dSi = 0.0; static double dTold = 0.0; static double dMrxold = 0.0; void ThermInit(void) { dSi = 0.0; dTold = 0.0; dMrxold = 0.0; } void ThermDestroy(void) { } double coth(double x) { return cosh(x)/sinh(x); } void Run(NGParSTRUCT *ptNGPar, Detail *ptD) { double c, x, y, z; Detail_Run(ptD, ptNGPar); Detail_dZdD(ptD, ptNGPar->dDf); CprCvrHS(ptNGPar, ptD); ptNGPar->dk = ptNGPar->dCp / ptNGPar->dCv; x = ptNGPar->dk * RGAS * 1000.0 * ptNGPar->dTf; y = ptNGPar->dMrx; z = ptNGPar->dZf + ptNGPar->dDf * ptD->ddZdD; c = (x / y) * z; ptNGPar->dSOS = sqrt(c); ptNGPar->dKappa = (c * ptNGPar->dRhof) / ptNGPar->dPf; } double CpiMolar(NGParSTRUCT *ptNGPar) { double Cp = 0.0; double Cpx; double DT, FT, HT, JT; double Dx, Fx, Hx, Jx; double T; int i; T = ptNGPar->dTf; for (i = 0; i < NUMBEROFCOMPONENTS; i++) { if (ptNGPar->adMixture[i] <= 0.0) continue; Cpx = 0.0; DT = ThermConstants[i][coefD] / T; FT = ThermConstants[i][coefF] / T; HT = ThermConstants[i][coefH] / T; JT = ThermConstants[i][coefJ] / T; Dx = DT/sinh(DT); Fx = FT/cosh(FT); Hx = HT/sinh(HT); Jx = JT/cosh(JT); Cpx += ThermConstants[i][coefB]; Cpx += ThermConstants[i][coefC] * Dx * Dx; Cpx += ThermConstants[i][coefE] * Fx * Fx; Cpx += ThermConstants[i][coefG] * Hx * Hx; Cpx += ThermConstants[i][coefI] * Jx * Jx; Cpx *= ptNGPar->adMixture[i]; Cp += Cpx; } Cp *= CalTH; return Cp; } double Ho(NGParSTRUCT *ptNGPar) { double H = 0.0; double Hx; double DT, FT, HT, JT; double cothDT, tanhFT, cothHT, tanhJT; double T; int i; T = ptNGPar->dTf; for (i = 0; i < NUMBEROFCOMPONENTS; i++) { if (ptNGPar->adMixture[i] <= 0.0) continue; Hx = 0.0; DT = ThermConstants[i][coefD] / T; FT = ThermConstants[i][coefF] / T; HT = ThermConstants[i][coefH] / T; JT = ThermConstants[i][coefJ] / T; cothDT = coth(DT); tanhFT = tanh(FT); cothHT = coth(HT); tanhJT = tanh(JT); Hx += ThermConstants[i][coefA]; Hx += ThermConstants[i][coefB] * T; Hx += ThermConstants[i][coefC] * ThermConstants[i][coefD] * cothDT; Hx -= ThermConstants[i][coefE] * ThermConstants[i][coefF] * tanhFT; Hx += ThermConstants[i][coefG] * ThermConstants[i][coefH] * cothHT; Hx -= ThermConstants[i][coefI] * ThermConstants[i][coefJ] * tanhJT; Hx *= ptNGPar->adMixture[i]; H += Hx; } H *= CalTH; H /= ptNGPar->dMrx; return H * 1.e3; } double So(NGParSTRUCT *ptNGPar) { double S = 0.0; double Sx; double DT, FT, HT, JT; double cothDT, tanhFT, cothHT, tanhJT; double sinhDT, coshFT, sinhHT, coshJT; double T; int i; T = ptNGPar->dTf; for (i = 0; i < NUMBEROFCOMPONENTS; i++) { if (ptNGPar->adMixture[i] <= 0.0) continue; Sx = 0.0; DT = ThermConstants[i][coefD] / T; FT = ThermConstants[i][coefF] / T; HT = ThermConstants[i][coefH] / T; JT = ThermConstants[i][coefJ] / T; cothDT = coth(DT); tanhFT = tanh(FT); cothHT = coth(HT); tanhJT = tanh(JT); sinhDT = sinh(DT); coshFT = cosh(FT); sinhHT = sinh(HT); coshJT = cosh(JT); Sx += ThermConstants[i][coefK]; Sx += ThermConstants[i][coefB] * log(T); Sx += ThermConstants[i][coefC] * (DT * cothDT - log(sinhDT)); Sx -= ThermConstants[i][coefE] * (FT * tanhFT - log(coshFT)); Sx += ThermConstants[i][coefG] * (HT * cothHT - log(sinhHT)); Sx -= ThermConstants[i][coefI] * (JT * tanhJT - log(coshJT)); Sx *= ptNGPar->adMixture[i]; S += Sx; } S *= CalTH; S /= ptNGPar->dMrx; return S * 1.e3; } void CprCvrHS(NGParSTRUCT *ptNGPar, Detail *ptD) { double Cvinc, Cvr, Cpr; double Hinc; double Sinc; double Smixing; double Cp, Si; double a, b, x; int i; Cvinc = 0.0; Hinc = 0.0; Sinc = 0.0; Smixing = 0.0; Cp = CpiMolar(ptNGPar); ptNGPar->dHo = Ho(ptNGPar); Si = So(ptNGPar); ptNGPar->dCpi = (Cp * 1000.0) / ptNGPar->dMrx; for (i = 0; i < GK_points; i++) { x = ptNGPar->dDf * (1.0 + GK_root[i]) / 2.0; Detail_zdetail(ptD, x); Detail_dZdT(ptD, x); Detail_d2ZdT2(ptD, x); Hinc += GK_weight[i] * ptD->ddZdT / x; Cvinc += GK_weight[i] * (2.0 * ptD->ddZdT + ptNGPar->dTf * ptD->dd2ZdT2) / x; Sinc += GK_weight[i] * (ptD->dZ + ptNGPar->dTf * ptD->ddZdT - 1.0) / x; x = ptNGPar->dDf * (1.0 - GK_root[i]) / 2.0; Detail_zdetail(ptD, x); Detail_dZdT(ptD, x); Detail_d2ZdT2(ptD, x); Hinc += GK_weight[i] * ptD->ddZdT / x; Cvinc += GK_weight[i] * (2.0 * ptD->ddZdT + ptNGPar->dTf * ptD->dd2ZdT2) / x; Sinc += GK_weight[i] * (ptD->dZ + ptNGPar->dTf * ptD->ddZdT - 1.0) / x; } Detail_zdetail(ptD, ptNGPar->dDf); Detail_dZdT(ptD, ptNGPar->dDf); Detail_d2ZdT2(ptD, ptNGPar->dDf); Cvr = Cp - RGAS * (1.0 + ptNGPar->dTf * Cvinc * 0.5 * ptNGPar->dDf); a = (ptNGPar->dZf + ptNGPar->dTf * ptD->ddZdT); b = (ptNGPar->dZf + ptNGPar->dDf * ptD->ddZdD); Cpr = Cvr + RGAS * ((a * a)/b); Cpr /= ptNGPar->dMrx; Cvr /= ptNGPar->dMrx; ptNGPar->dCv = Cvr * 1000.0; ptNGPar->dCp = Cpr * 1000.0; ptNGPar->dH = ptNGPar->dHo + 1000.0 * RGAS * ptNGPar->dTf * (ptNGPar->dZf - 1.0 - ptNGPar->dTf * Hinc * 0.5 * ptNGPar->dDf) / ptNGPar->dMrx; for (i = 0; i < NUMBEROFCOMPONENTS; i++) { if (ptNGPar->adMixture[i] > 0.0) Smixing += ptNGPar->adMixture[i] * log(ptNGPar->adMixture[i]); } Smixing *= RGAS; ptNGPar->dS = Si - Smixing - 1000.0 * RGAS * (log(ptNGPar->dPf/101325.0) - log(ptNGPar->dZf) + Sinc * 0.5 * ptNGPar->dDf) / ptNGPar->dMrx; } void HS_Mode(NGParSTRUCT *ptNGPar, Detail *ptD, double H_target, double S_target, bool bGuess) { double s0, s1, s2, t0, t1, t2, tmin, tmax; double h0, h1, h2, p0, p1, p2, px, pmin, pmax; double delta1, delta2; double tolerance = 0.001; int i, j; s0 = S_target; h0 = H_target; if (bGuess) { t1 = ptNGPar->dTf; px = ptNGPar->dPf; pmax = px * 2.0; pmin = px * 0.1; tmax = t1 * 1.5; tmin = t1 * 0.67; } else { t1 = 273.15; px = 1013250.0; pmax = P_MAX; pmin = 10000.0; tmax = T_MAX; tmin = T_MIN; } t2 = t1 + 10.0; Detail_Run(ptD, ptNGPar); h1 = H(ptNGPar, ptD) - h0; for (i = 0; i < MAX_NUM_OF_ITERATIONS; i++) { ptNGPar->dTf = t2; p1 = px; p2 = px * 0.1; ptNGPar->dPf = p1; Detail_Run(ptD, ptNGPar); s1 = S(ptNGPar, ptD) - s0; for (j = 0; j < MAX_NUM_OF_ITERATIONS; j++) { ptNGPar->dPf = p2; Detail_Run(ptD, ptNGPar); s2 = S(ptNGPar, ptD) - s0; delta2 = fabs(s1 - s2) / s0; if (delta2 < tolerance) break; p0 = p2; p2 = (p1 * s2 - p2 * s1) / (s2 - s1); if (p2 <= pmin) { p2 = pmin; } if (p2 >= pmax) p2 = pmax; p1 = p0; s1 = s2; } if (j >= MAX_NUM_OF_ITERATIONS) ptNGPar->lStatus = MAX_NUM_OF_ITERATIONS_EXCEEDED; h2 = H(ptNGPar, ptD) - h0; delta1 = fabs(h1 - h2) / h0; if (delta1 < tolerance && i > 0) break; t0 = t2; t2 = (t1 * h2 - t2 * h1) / (h2 - h1); if (t2 >= tmax) t2 = tmax; if (t2 <= tmin) { t2 = t0 + 10.0; ptNGPar->dTf = t2; Detail_Run(ptD, ptNGPar); h2 = H(ptNGPar, ptD) - h0; } t1 = t0; h1 = h2; } if (i >= MAX_NUM_OF_ITERATIONS) ptNGPar->lStatus = MAX_NUM_OF_ITERATIONS_EXCEEDED; } double H(NGParSTRUCT *ptNGPar, Detail *ptD) { double Hinc; double x; int i; Hinc = 0.0; ptNGPar->dHo = Ho(ptNGPar); for (i = 0; i < GK_points; i++) { x = ptNGPar->dDf * (1.0 + GK_root[i]) / 2.0; Detail_zdetail(ptD, x); Detail_dZdT(ptD, x); Detail_d2ZdT2(ptD, x); Hinc += GK_weight[i] * ptD->ddZdT / x; if (i == 10) break; x = ptNGPar->dDf * (1.0 - GK_root[i]) / 2.0; Detail_zdetail(ptD, x); Detail_dZdT(ptD, x); Detail_d2ZdT2(ptD, x); Hinc += GK_weight[i] * ptD->ddZdT / x; } Detail_zdetail(ptD, ptNGPar->dDf); Detail_dZdT(ptD, ptNGPar->dDf); Detail_d2ZdT2(ptD, ptNGPar->dDf); ptNGPar->dH = ptNGPar->dHo + 1000.0 * RGAS * ptNGPar->dTf * (ptNGPar->dZf - 1.0 - ptNGPar->dTf * Hinc * 0.5 * ptNGPar->dDf) / ptNGPar->dMrx; return ptNGPar->dH; } double S(NGParSTRUCT *ptNGPar, Detail *ptD) { double Sinc; double Smixing; double x; int i; Sinc = 0.0; Smixing = 0.0; for (i = 0; i < GK_points; i++) { x = ptNGPar->dDf * (1.0 + GK_root[i]) / 2.0; Detail_zdetail(ptD, x); Detail_dZdT(ptD, x); Detail_d2ZdT2(ptD, x); Sinc += GK_weight[i] * (ptD->dZ + ptNGPar->dTf * ptD->ddZdT - 1.0) / x; if (i == 10) break; x = ptNGPar->dDf * (1.0 - GK_root[i]) / 2.0; Detail_zdetail(ptD, x); Detail_dZdT(ptD, x); Detail_d2ZdT2(ptD, x); Sinc += GK_weight[i] * (ptD->dZ + ptNGPar->dTf * ptD->ddZdT - 1.0) / x; } Detail_zdetail(ptD, ptNGPar->dDf); Detail_dZdT(ptD, ptNGPar->dDf); Detail_d2ZdT2(ptD, ptNGPar->dDf); if (ptNGPar->dTf != dTold || ptNGPar->dMrx != dMrxold) { dSi = So(ptNGPar); dTold = ptNGPar->dTf; dMrxold = ptNGPar->dMrx; } for (i = 0; i < NUMBEROFCOMPONENTS; i++) { if (ptNGPar->adMixture[i] > 0.0) Smixing += ptNGPar->adMixture[i] * log(ptNGPar->adMixture[i]); } Smixing *= RGAS; ptNGPar->dS = dSi - Smixing - 1000.0 * RGAS * (log(ptNGPar->dPf/101325.0) - log(ptNGPar->dZf) + Sinc * 0.5 * ptNGPar->dDf) / ptNGPar->dMrx; return ptNGPar->dS; }