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e-n collisions(v8) - first inelastic (triplet)added

phystota
Apr 1st, 2025 (edited)
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  1. #include <iostream>
  2. #include <random>
  3. #include <fstream>
  4.  
  5. #include <math.h>
  6. #include <time.h>
  7. #include <iomanip>  // For std::fixed and std::setprecision
  8.  
  9. #include <algorithm>  // For std::shuffle
  10. #include <numeric>    // For std::iota
  11.  
  12.  
  13. #define n_e 100000
  14. #define Emin 0.0
  15. #define Emax 450.0
  16. #define E_mean 100 // mean electron energy, initial distribution
  17. #define bin_width 0.1 // keep energy step ~ this to maintain cross-section clarity (Ramsauer minimum etc)
  18. #define m_e 9.1E-31 // electron mass in kg
  19. #define k_b 1.38E-23 // Boltzmann constant
  20. #define q 1.602176634E-19 // elementary charge    - eV -> J transfer param
  21. #define N ( (int)((Emax-Emin)/bin_width) ) // add 1 to include E_max if needed?
  22. #define T_n 10.0 // Helium neutral temperature in eV
  23. #define T_e 50.0    // electron Maxwell initial distribution
  24. #define M_n 6.6464731E-27 // Helium atom mass
  25. #define N_He 1000000 // Helium neutrals number
  26. #define Volume 1.0E-12 // Volume to calculate netral density and collision frequency
  27. #define time 1.0E-2 // 500 microsec time to equalibrate the system
  28.  
  29. // handling final energy bin
  30.  
  31. #define bin_width_smooth 1.0 // energy bin for smooth final distribution
  32. #define N_smooth ( (int)((Emax-Emin)/bin_width_smooth) )
  33.  
  34. struct Electron {
  35.  
  36.     //velocity components
  37.     double vx = 0.0;
  38.     double vy = 0.0;
  39.     double vz = 0.0;
  40.     //energy in eV
  41.     double energy = 0.0;
  42.     //Collision flag
  43.     bool collided = false;
  44.  
  45.     // initializing Maxwell-Boltzmann distribution with T_e
  46.     void initialize(std::mt19937& gen, std::uniform_real_distribution<double>& dis, std::gamma_distribution<double>& maxwell) {
  47.  
  48.         double R = dis(gen);
  49.  
  50.         // velocity angles in spherical coordinates
  51.         double phi = 2*M_PI*dis(gen);
  52.         double cosTheta = 2.0*dis(gen) - 1.0;
  53.         double sinTheta = sqrt(1.0 - cosTheta*cosTheta);
  54.  
  55.            
  56.         energy = maxwell(gen); // neutrals energies sampled as Maxwell distribution in eV
  57.            
  58.         double speed = sqrt(2*energy*q/m_e);
  59.  
  60.         //velocity components of neutrals in m/s
  61.         vx = speed * sinTheta * cos(phi);
  62.         vy = speed * sinTheta * sin(phi);
  63.         vz = speed * cosTheta;
  64.     }
  65.  
  66.  
  67. };
  68.  
  69.  
  70. struct CrossSection {
  71.     double energy;
  72.     double sigma;
  73. };
  74.  
  75. double interpolate (double energy, const std::vector<CrossSection>& elastic_CS) {
  76.  
  77.  
  78.     if (energy < elastic_CS.front().energy) {
  79.         std::cout << " required energy value lower than range of cross-section data" << "\n";
  80.         return 0.0;
  81.     }
  82.     if (energy > elastic_CS.back().energy) {
  83.         std::cout << " required energy value higher than range of cross-section data" << "\n";
  84.         return 0.0;        
  85.     }
  86.  
  87.     int step = 0;  
  88.         while (step < elastic_CS.size() && energy > elastic_CS[step].energy) {
  89.             step++;
  90.         }
  91.  
  92.     double k = (elastic_CS[step].sigma - elastic_CS[step-1].sigma)/(elastic_CS[step].energy - elastic_CS[step-1].energy);
  93.     double m = elastic_CS[step].sigma - k*elastic_CS[step].energy;
  94.    
  95.     return k*energy + m;
  96. }
  97.  
  98.  
  99. struct NeutralParticle {
  100.  
  101.     double energy = 0.0;
  102.     double vx = 0.0;
  103.     double vy = 0.0;
  104.     double vz = 0.0;
  105.  
  106.     void initialize(std::mt19937& gen, std::uniform_real_distribution<double>& dis, std::gamma_distribution<double>& maxwell) {
  107.  
  108.         double R = dis(gen);
  109.  
  110.         // velocity angles in spherical coordinates
  111.         double phi = 2*M_PI*dis(gen);
  112.         double cosTheta = 2.0*dis(gen) - 1.0;
  113.         double sinTheta = sqrt(1.0 - cosTheta*cosTheta);
  114.  
  115.            
  116.         energy = maxwell(gen); // neutrals energies sampled as Maxwell distribution in eV
  117.            
  118.         double speed = sqrt(2*energy*q/M_n);
  119.  
  120.         //velocity components of neutrals in m/s
  121.         vx = speed * sinTheta * cos(phi);
  122.         vy = speed * sinTheta * sin(phi);
  123.         vz = speed * cosTheta;
  124.     }
  125.    
  126. };
  127.  
  128.  
  129.  
  130.  
  131. int main() {
  132.  
  133.     clock_t start = clock();
  134.  
  135.     std::vector<Electron> electrons(n_e); // better to use vector instead of simple array as it's dynamically allocated (beneficial for ionization)
  136.     std::vector<NeutralParticle> neutrals(N_He);
  137.  
  138.  
  139.     std::vector<int> histo_random(N, 0); // initialize N size zero-vector for random (initial) histogram
  140.     std::vector<int> histo_maxwell(N_smooth, 0); // initialize N size zero-vector for maxwellian histogram
  141.     std::vector<int> histo_neutral(N, 0); // initialize N size zero-vector for neutral distribution histogram
  142.  
  143.     std::vector<double> elastic_vec(N, 0); // precompiled elastic cross-section-energy vector
  144.     std::vector<double> inelastic1_vec(N, 0); // precompiled inelastic(triplet excitation) cross-section-energy vector
  145.  
  146.     std::random_device rd;
  147.     std::mt19937 gen(rd());
  148.     std::uniform_real_distribution<double> dis(0.0, 1.0);
  149.     std::gamma_distribution<double> maxwell_neutral(1.5, T_n);
  150.     std::gamma_distribution<double> maxwell_electron(1.5, T_e);
  151.  
  152.     std::uniform_int_distribution<int> pair(0, n_e-1);
  153.     std::uniform_int_distribution<int> neutral_pair(0, N_He-1);    
  154.  
  155.  
  156.     std::ifstream elastic_cs_dat("cross_sections/elastic.dat");
  157.     if (!elastic_cs_dat.is_open()) {
  158.         std::cerr << "Error opening elastic cross-sections file!" << std::endl;
  159.         return 1;
  160.     }    
  161.  
  162.     std::ifstream excitation1_cs_dat("cross_sections/inelastic_triplet.dat");
  163.     if (!excitation1_cs_dat.is_open()) {
  164.         std::cerr << "Error opening inelastic triplet cross-sections file!" << std::endl;
  165.         return 1;
  166.     }  
  167.  
  168.     // --- starts reading cross section datafiles
  169.  
  170.     std::vector<CrossSection> elastic_CS_temp;
  171.  
  172.     double energy, sigma;
  173.  
  174.     while (elastic_cs_dat >> energy >> sigma) {
  175.         elastic_CS_temp.push_back({energy, sigma});
  176.     }    
  177.     elastic_cs_dat.close();
  178.  
  179.     energy = 0.0;
  180.     sigma = 0.0;
  181.  
  182.     std::vector<CrossSection> inelastic1_CS_temp;
  183.  
  184.     while (excitation1_cs_dat >> energy >> sigma) {
  185.         inelastic1_CS_temp.push_back({energy, sigma});
  186.     }    
  187.     excitation1_cs_dat.close();    
  188.  
  189.     // --- finish reading cross-section datafiles  
  190.  
  191.     std::ofstream file0("velocities.dat");    
  192.     std::ofstream file1("energies.dat");        
  193.     std::ofstream file2("energies_final.dat");    
  194.     std::ofstream file3("histo_random.dat");    
  195.     file3 << std::fixed << std::setprecision(10);
  196.    
  197.     std::ofstream file4("histo_maxwell.dat");
  198.     file4 << std::fixed << std::setprecision(10);          
  199.    
  200.     std::ofstream file5("neutral_distribution.dat");    
  201.     std::ofstream file6("E*f(E).dat");    
  202.     std::ofstream file7("nu_max.dat");
  203.     std::ofstream file8("electron_mean_energy.dat");
  204.     std::ofstream file9("nu_elastic_average.dat");
  205.     std::ofstream file10("nu_inelastic1_average.dat");        
  206.  
  207.     // Initialize all electrons
  208.     for (auto& e : electrons) {
  209.         e.initialize(gen, dis, maxwell_electron);
  210.     }
  211.     // initialize all nenutrals
  212.     for (auto&n : neutrals) {
  213.         n.initialize(gen, dis, maxwell_neutral);
  214.     }
  215.     // precalculate elastic cross-section for each energy bin
  216.     for (int i = 0; i < N; i++){
  217.         elastic_vec[i] = interpolate(bin_width*(i+0.5), elastic_CS_temp);
  218.     }
  219.     // precalculate inelastic cross-section (triplet) for each energy bin
  220.     for (int i = 0; i < N; i++){
  221.         inelastic1_vec[i] = interpolate(bin_width*(i+0.5), inelastic1_CS_temp);
  222.     }
  223.  
  224.     for (int i = 0; i < n_e; i++){
  225.         file1 << i << " " << electrons.at(i).energy << "\n";
  226.         file0 << i << " " << electrons[i].vx << " " << electrons[i].vy << " " << electrons[i].vz << "\n";
  227.     }
  228.  
  229.     // -----initial electrons energy distribution starts------------////
  230.     for (int i = 0; i < n_e; i++){
  231.         int bin = (int)( (electrons[i].energy - Emin)/bin_width );
  232.         if (bin >=0 && bin < histo_random.size())
  233.             histo_random[bin]++;
  234.     }
  235.  
  236.     for (int i = 0; i < histo_random.size(); i++){
  237.         double bin_center = Emin + (i + 0.5) * bin_width;
  238.         file3 << bin_center << " " <<  static_cast<double>(histo_random[i])/(electrons.size()*bin_width) << "\n"; // this is electron normalized distribution function
  239.     }
  240.     // -----initial electrons energy distribution ends------------////    
  241.  
  242.     // -----neutrals Maxwell-Boltzmann distribution starts------------////
  243.     for (int i = 0; i < N_He; i++){
  244.         int bin = (int)( (neutrals[i].energy - Emin)/bin_width );
  245.         if (bin >=0 && bin < histo_neutral.size())
  246.             histo_neutral[bin]++;
  247.     }    
  248.  
  249.     for (int i = 0; i < histo_neutral.size(); i++){
  250.         double bin_center = Emin + (i + 0.5) * bin_width;
  251.         file5 << bin_center << " " << static_cast<double>(histo_neutral[i])/(neutrals.size()*bin_width) << "\n"; // this is real f(E) - normalized distribution
  252.         file6 << bin_center << " " << bin_center*static_cast<double>(histo_neutral[i])/(neutrals.size()*bin_width) << "\n"; // this should be E*f(E)
  253.  
  254.     }
  255.     // -----neutrals Maxwell-Boltzmann distribution starts------------////      
  256.  
  257.     // -----calculating nu-max for null-collision method starts ------------////
  258.     double nu_max = 0.0;
  259.     double nu_max_temp = 0.0;
  260.     double sigma_total = 0.0;
  261.    
  262.     for (int i = 0; i < N; i++){
  263.         sigma_total = elastic_vec[i] + inelastic1_vec[i];
  264.         nu_max_temp = (N_He/Volume)*sigma_total * sqrt(2.0*(i*bin_width + bin_width/2.0)*q/m_e);
  265.         file7 << i << " " << nu_max_temp << "\n";
  266.         if (nu_max_temp > nu_max)
  267.             nu_max = nu_max_temp;
  268.     }
  269.     // -----calculating nu-max for null-collision method ends ------------////
  270.  
  271.     //----- calculating number to calculate nu-average (both elastic/inelastic )from our electron distribution starts---------///
  272.     // --- calculating nu(E)*f(E) for later external integration, using initial f(E)
  273.     for (int i = 0; i < N; i++){
  274.         double bin_center = Emin + (i + 0.5) * bin_width;
  275.         file9 << bin_center << " " << (N_He/Volume)*elastic_vec[i] * sqrt(2.0*bin_center*q/m_e)*static_cast<double>(histo_random[i])/(electrons.size()*bin_width) << "\n";
  276.         file10 << bin_center << " " << (N_He/Volume)*inelastic1_vec[i] * sqrt(2.0*bin_center*q/m_e)*static_cast<double>(histo_random[i])/(electrons.size()*bin_width) << "\n";
  277.     }
  278.     //----- calculating nu-average from our electron distribution ends ---------///    
  279.  
  280.     std::cout << nu_max << "\n";
  281.  
  282.     double dt = 0.1/nu_max;   // minimum should be 0.1/nu_max to get acceptable numerical error range see Vahedi Surrendra 1995
  283.     double steps = static_cast<int>(time/dt);
  284.  
  285. //    std::cout << steps << "\n";
  286.  
  287.     //using  null-collision technique, getting the number of particles colliding each step: P_collision = 1 - exp(-nu_max*dt)
  288.     int Ne_collided = (1.0-exp(-1.0*dt*nu_max))*n_e;
  289. //    int Ne_collided = n_e*0.98;  // in case I want to check smth
  290.  
  291.  
  292.     // Generate shuffled list of electron indices
  293.     std::vector<int> electron_indices(n_e);
  294.     std::iota(electron_indices.begin(), electron_indices.end(), 0); // fill with index
  295.     std::shuffle(electron_indices.begin(), electron_indices.end(), gen); // shuffle the indexes    
  296.     int reshuffle_interval = 1;
  297.     int print_interval = 100;
  298.     int el_coll_counter = 0; // track all elastic collisions
  299.     int exc1_coll_counter = 0; // track all excitation collisions
  300.     int null_coll_counter = 0; // track null-collisions
  301.  
  302.     for (int t = 0; t < steps; t++){
  303.         std::cout << "timestep remains: " << steps - t << "\n";
  304.  
  305.         //reshuffle the indices
  306.         if (t % reshuffle_interval == 0) {
  307.             std::shuffle(electron_indices.begin(), electron_indices.end(), gen);
  308.         }
  309.  
  310.         // setting flags to false each timestep
  311.         for (auto& e : electrons) e.collided = false;
  312.  
  313.         int collision_counter = 0;
  314.  
  315.  
  316.         for (int idx : electron_indices) {
  317.  
  318.             if (collision_counter >= Ne_collided) break; // quit if reached all collisions
  319.  
  320.             Electron& e = electrons[idx];
  321.             if (e.collided) continue;  // Skip already collided electrons
  322.  
  323.             double electron_energy = e.energy;
  324.             int bin_energy = static_cast<int>(electron_energy / bin_width);
  325.             double nu_elastic = (N_He/Volume) * elastic_vec[bin_energy] * sqrt(2.0*electron_energy*q/m_e);
  326.             double nu_inelastic1 = (N_He/Volume) * inelastic1_vec[bin_energy] * sqrt(2.0*electron_energy*q/m_e);
  327.  
  328.             double r = dis(gen);
  329.  
  330.             if (r < nu_elastic/nu_max) {
  331.  
  332.                 // elastic collision happens
  333.  
  334.                 // ----   Collision energy redistribution module
  335.  
  336.                 // electron particle X Y Z initial velocities and energy
  337.                 double V0_x_1 = e.vx;
  338.                 double V0_y_1 = e.vy;
  339.                 double V0_z_1 = e.vz;
  340.  
  341.                 // neutral particle X Y Z initial velocities
  342.  
  343.                 // int k = neutral_pair(gen);
  344.  
  345.                 // double V0_x_2 = neutrals[k].vx;
  346.                 // double V0_y_2 = neutrals[k].vy;
  347.                 // double V0_z_2 = neutrals[k].vz;
  348.  
  349.                 // randomize particles each collision
  350.                 NeutralParticle tmp_neutral;
  351.                 tmp_neutral.initialize(gen, dis, maxwell_neutral);
  352.                 double V0_x_2 = tmp_neutral.vx;
  353.                 double V0_y_2 = tmp_neutral.vy;
  354.                 double V0_z_2 = tmp_neutral.vz;
  355.  
  356.                 // initial relative velocity X Y Z (must be equal to final relative velocity in center-of-mass frame)
  357.  
  358.                 double V0_rel_x = (V0_x_1 - V0_x_2);
  359.                 double V0_rel_y = (V0_y_1 - V0_y_2);
  360.                 double V0_rel_z = (V0_z_1 - V0_z_2);
  361.  
  362.                 double V0_rel = sqrt(V0_rel_x*V0_rel_x + V0_rel_y*V0_rel_y + V0_rel_z*V0_rel_z);
  363.  
  364.                 // center-of-mass frame initial velocity (magnitude of it must be equal to the counterpart in this frame)
  365.  
  366.                 double V_cm_x = (m_e*V0_x_1 + M_n*V0_x_2)/(m_e + M_n);
  367.                 double V_cm_y = (m_e*V0_y_1 + M_n*V0_y_2)/(m_e + M_n);
  368.                 double V_cm_z = (m_e*V0_z_1 + M_n*V0_z_2)/(m_e + M_n);                    
  369.  
  370.                 // generating random variables to calculate random direction of center-of-mass after the collision
  371.  
  372.                 double R1 = dis(gen);
  373.                 double R2 = dis(gen);
  374.  
  375.                 // calculating spherical angles for center-of-mass random direction
  376.                 double theta = acos(1.0- 2.0*R1);
  377.                 double phi = 2*M_PI*R2;
  378.  
  379.                 //calculating final relative velocity with random direction
  380.  
  381.                 double V_rel_x = V0_rel*sin(theta)*cos(phi);
  382.                 double V_rel_y = V0_rel*sin(theta)*sin(phi);
  383.                 double V_rel_z = V0_rel*cos(theta);
  384.  
  385.                 double V_rel = sqrt(V_rel_x*V_rel_x + V_rel_y*V_rel_y + V_rel_z*V_rel_z);
  386.  
  387.                 //calculating final velocity of electron
  388.  
  389.                 double V_x_1 = V_cm_x + V_rel_x * (M_n/(m_e + M_n));
  390.                 double V_y_1 = V_cm_y + V_rel_y * (M_n/(m_e + M_n));
  391.                 double V_z_1 = V_cm_z + V_rel_z * (M_n/(m_e + M_n));
  392.  
  393.                 double V_1 = sqrt(V_x_1*V_x_1 + V_y_1*V_y_1 + V_z_1*V_z_1);
  394.  
  395.                 //updating electron energy and velocities
  396.                
  397.                 e.energy = m_e*V_1*V_1/(2.0*q);
  398.                 e.vx = V_x_1;
  399.                 e.vy = V_y_1;
  400.                 e.vz = V_z_1;
  401.  
  402.                 collision_counter++;
  403.                 el_coll_counter++;
  404.  
  405.                 e.collided = true;
  406.             }        
  407.  
  408.             else if (r < (nu_elastic + nu_inelastic1)/nu_max) {
  409.  
  410.                 //inelastic 1(triplet) collision happens
  411.  
  412.                 // ----   Collision energy redistribution module
  413.  
  414.                 // electron particle X Y Z initial velocities and energy
  415.                 double V0_x = e.vx;
  416.                 double V0_y = e.vy;
  417.                 double V0_z = e.vz;
  418.                 double E_0 = e.energy;
  419.  
  420.                 double V0 = sqrt(V0_x*V0_x + V0_y*V0_y + V0_z*V0_z);
  421.                
  422.                 // generating random variables to calculate random direction of center-of-mass after the collision
  423.  
  424.                 double R1 = dis(gen);
  425.                 double R2 = dis(gen);
  426.  
  427.                 //// calculating spherical angles for center-of-mass random direction
  428.                 // double theta = acos(1.0- 2.0*R1);
  429.                 // double phi = 2*M_PI*R2;
  430.                 double cos_khi = (2.0 + E_0 - 2.0*pow((1+E_0), R1))/E_0;
  431.                 double sin_khi = sqrt(1.0 - cos_khi*cos_khi);
  432.  
  433.                 double phi = 2.0*M_PI*R2;
  434.                 double cos_theta = V0_x/V0;
  435.                 double sin_theta = sqrt(1.0 - cos_theta*cos_theta);
  436.                 // //calculating final relative velocity with random direction
  437.  
  438.                 //calculating final velocity of electron
  439.  
  440.                 double i_scat = (V0_x/V0)*cos_khi + (1.0 - (V0_x/V0)*(V0_x/V0))*(sin_khi*cos(phi)/sin_theta);
  441.                 double j_scat = (V0_y/V0)*cos_khi +  (V0_z/V0)*sin_khi*sin(phi)/sin_theta - (V0_x/V0)*(V0_y/V0)*sin_khi*cos(phi)/sin_theta;
  442.                 double k_scat = (V0_z/V0)*cos_khi - (V0_y/V0)*sin_khi*sin(phi)/sin_theta - (V0_x/V0)*(V0_z/V0)*sin_khi*cos(phi)/sin_theta;
  443.  
  444.                 //updating electron energy and velocities
  445.  
  446.                 double delta_E = 19.82; //triplet excitation energy              
  447.                
  448.                 if (e.energy < delta_E) {
  449.                     null_coll_counter++;
  450.                     collision_counter++;
  451.                     e.collided = true;
  452.                     continue;
  453.                 }
  454.                 else {
  455.                     e.energy = E_0 - delta_E;
  456.  
  457.                     double speed = sqrt(2*e.energy*q/m_e);
  458.  
  459.                     e.vx = speed*i_scat;
  460.                     e.vy = speed*j_scat;
  461.                     e.vz = speed*k_scat;
  462.  
  463.                     collision_counter++;  
  464.                     exc1_coll_counter++;
  465.  
  466.                     e.collided = true;
  467.                 }
  468.             }    
  469.  
  470.             else {
  471.                 collision_counter++;
  472.                 null_coll_counter++;
  473.                 e.collided = true;
  474.             }
  475.         }
  476.                 // calculating mean energy
  477.                 double total_energy = 0.0;
  478.                 for (const auto& e : electrons) total_energy += e.energy;
  479.                 double mean_energy = total_energy / n_e;
  480.                 file8 << t*dt << " " << mean_energy << "\n";                
  481.     }
  482.  
  483.     // ----- final electron energies distribution begins
  484.     for (int i = 0; i < n_e; i++){
  485.  
  486.         file2 << i << " " << electrons[i].energy << "\n";
  487.  
  488.         int bin = (int)( (electrons[i].energy - Emin)/bin_width_smooth );
  489.         if (bin >=0 && bin < histo_maxwell.size())
  490.             histo_maxwell[bin]++;
  491.     }
  492.  
  493.     int check = 0;
  494.     for (int i = 0; i < histo_maxwell.size(); i++){
  495.         check += histo_maxwell[i];
  496.         double bin_center = Emin + (i + 0.5) * bin_width_smooth;
  497.         file4 << bin_center << " " <<  static_cast<double>(histo_maxwell[i])/(electrons.size()*bin_width_smooth) << "\n"; // getting f(E)
  498.     }
  499.     std::cout << "Total # of electrons in histo: " << check << "\n";
  500.  
  501.     // ----- final electron energies distribution begins    
  502.  
  503.  
  504.     file0.close();
  505.     file1.close();
  506.     file2.close();
  507.     file3.close();
  508.     file4.close();
  509.     file5.close();
  510.     file6.close();
  511.     file7.close();
  512.     file8.close();
  513.     file9.close();
  514.  
  515.     clock_t end = clock();
  516.  
  517.     double elapsed = (double)(end - start) / CLOCKS_PER_SEC;
  518.  
  519.     std::cout << "Ne collided each timesteps:" << Ne_collided << "\n";
  520.  
  521.     std::cout << "Average triplet excitation collsisions per timestep: " << exc1_coll_counter/steps << "\n";
  522.     std::cout << "Average elastic collsisions per timestep: " << el_coll_counter/steps << "\n";
  523.     std::cout << "Average null collsisions per timestep: " << null_coll_counter/steps << "\n";
  524.  
  525.     std::cout << "Elapsed time: %f seconds " << elapsed << "\n";
  526.  
  527.  
  528.     return 0;
  529.  
  530. }
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