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plot_figures_part2.m
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plot_figures_part2.m
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% EFF paper
clear
set(groot,'defaultLineLineWidth',1.5)
set(groot,'defaultAxesFontName','Helvetica')
file_name = 'alpha-beta.xlsx';
betHdat = readtable(file_name,'Sheet',2);
fig(1) = 0; % 2beta
fig(2) = 1; % 1000ln2a
fig(3) = 1; % 1000ln2a vs. H2O
fig(4) = 0; % H2O(l)-H2 comparison
fig(5) = 0; % CH4-H2 comparison
fig(6) = 0; % CH4-H2O comparison
plot_EFF_Hfig(betHdat,fig)
function [] = plot_EFF_Hfig(betHdat,fig)
marksize = 10;
addpath(genpath('/Users/jonathag/Dropbox (Weizmann Institute)/Jonathan_with_Itay/Code/legendflex-pkg-master'))
figWidth = 14;
figHeight = 18;
figFontSize = 15;
figLineWidth = 3;
Tc = betHdat.T_C;
Tk = betHdat.T_C + 273.15;
% gas phase
betaH(1,:) = betHdat.HDO_g; % H2O
betaH(2,:) = betHdat.C12H3D_g; % CH4
betaH(3,:) = betHdat.HD_g; % H2
% aqueous phase
betaH(4,:) = betHdat.HDO_l; % h2o(l)
betaH(5,:) = betHdat.chomfr; % formmfr
betaH(6,:) = betHdat.choh4mpt; % formh4mpt
betaH(7,:) = betHdat.chh4mpt; % menylh4mpt
betaH(8,:) = betHdat.ch2h4mpt_R; % mlenh4mpt-R
betaH(9,:) = betHdat.ch2h4mpt_S; % mlenh4mpt-S
betaH(10,:) = betHdat.ch3h4mpt; % mh4mpt
betaH(11,:) = betHdat.ch3scom; % mcom
betaH(12,:) = betHdat.f420; % f420
betaH(13,:) = betHdat.cob; % cob
betaH(14,:) = betHdat.methanol; % Methanol
betaH(15,:) = betHdat.aetate; % Acetate
betaH(16,:) = betHdat.acetylcoa; % Acetyl-CoA
alphaH_H2O = betaH([2:3,5:16],:)./betaH(4,:);
% EFFs
alphaH(1,:) = betaH(4,:)./betaH(5,:); % Fmd p
alphaH(2,:) = betaH(5,:)./betaH(6,:); % Ftr s
alphaH(3,:) = betaH(6,:)./betaH(7,:); % Mch s
alphaH(4,:) = betaH(7,:)./betaH(9,:); % Mtd s
alphaH(5,:) = mean(betaH(9:10,:))./betaH(10,:); % Mer s
alphaH(6,:) = betaH(10,:)./betaH(11,:); % Mtr s
alphaH(7,:) = betaH(11,:)./betaH(2,:); % Mcr s
alphaH(8,:) = betaH(4,:)./betaH(12,:); % Frh p
alphaH(9,:) = betaH(12,:)./betaH(8,:); % Mtd p
alphaH(10,:) = betaH(12,:)./betaH(10,:); % Mer p
alphaH(11,:) = betaH(4,:)./betaH(13,:); % Mvh/Hdr p
alphaH(12,:) = betaH(13,:)./betaH(2,:); % Mcr p
alphaH(13,:) = betaH(14,:)./betaH(11,:); % Mta s
alphaH(14,:) = betaH(15,:)./betaH(16,:); % Acs s
alphaH(15,:) = betaH(16,:)./betaH(10,:); % Cdh s
alphaH(16,:) = betaH(2,:)./betaH(4,:); % net CH4-H2O(l)
alphaH(17,:) = betaH(2,:)./betaH(3,:); % net CH4-H2
alphaH(18,:) = betaH(1,:)./betaH(3,:); % net H2O(g)-H2
alphaH(19,:) = betaH(4,:)./betaH(3,:); % net H2O(l)-H2
alphaH(20,:) = betaH(14,:)./betaH(2,:); % net methanol-CH4
alphaH(21,:) = betaH(15,:)./betaH(2,:); % net acetate-CH4
%% H2O(l)-H2O(g) for 0-374oc
Horita94_h2o_l_g_klna = -0.353e18./Tk.^6 + 42.17e12./Tk.^4 - ...
309.4e9./Tk.^3 + 963.7e6./Tk.^2 - 1399e3./Tk + 766.2;
Horita94_h2o_l_g_klna(Tc>374) = nan;
%% Expeimental data from literature
% Cerrai 1954 - h2o(g)-h2(g)
Cerrai54Tc = [51.0 59.0 64.0 74.0 77.5 79.4 89.5 97.0 109.0 118.5...
134.0 148.4 168.0 186.5 202.0 219.0 251.0 280.0 315.0...
357.0 398.0 445.0 497.0 563.0 609.0 742.0];
Cerrai54klna = [1111.86 1043.80 1018.85 1033.18 1026.04 1000.63 974.56...
932.16 908.26 900.16 832.91 806.48 765.47 732.37 688.13...
667.83 615.19 548.12 470.00 438.25 418.71 371.56 329.30...
307.48 270.03 165.51];
Cerrai54_h2o_l_g = -0.353e18./(Cerrai54Tc+273.15).^6 + 42.17e12./(Cerrai54Tc+273.15).^4 - ...
309.4e9./(Cerrai54Tc+273.15).^3 + 963.7e6./(Cerrai54Tc+273.15).^2 - 1399e3./(Cerrai54Tc+273.15) + 766.2;
Cerrai54klna_l_g = Cerrai54klna + Cerrai54_h2o_l_g;
% Rolston 1976 - h2o(l)-h2(g)
Rolston76Tc = [6.55 6.55 6.88 12.85 14.85 14.85 18.1 19.24 19.24 19.24...
22.25 22.25 23.8 23.8 30.87 30.87 32.2 32.2 39.99 40.22...
40.22 40.84 50.32 51.31 51.31 57.02 60.73 60.73 60.77...
60.77 60.77 71.3 71.3 81.47 82.13 91.08 91.08 94.76];
Rolston76klna = [1456.99 1447.15 1469.95 1485.01 1415.12 1392.77 1365.07...
1386.04 1366.09 1373.97 1359.44 1367.37 1332.10 1306.44...
1294.45 1300.74 1294.18 1305.08 1278.71 1259.60 1257.61...
1250.47 1203.87 1180.19 1180.19 1176.50 1129.46 1129.46...
1153.10 1154.68 1141.03 1087.55 1100.28 1043.80 1040.98...
991.77 1019.57 992.14];
% Horibe and Craig 1995 - ch4(g)-h2(g)
Horibe1995Tc = [203.3 203.4 217.2 218 220.1 220.1 224 263.3 264.2 264.7...
300.7 302.2 303.2 304.1 361.8 365.1 365.4 366 403.2 405.5...
412.3 456.9 457.5 459.9 476.5 499.7 503 505.2 505.7];
Horibe1995klna = [538.049 533.638 509.031 505.718 501.010 501.802 492.893...
431.733 431.010 427.835 377.183 377.538 374.710 372.640...
303.476 298.386 299.703 297.914 260.636 259.669 256.629...
218.680 217.418 217.862 203.123 186.321 185.073 185.495...
181.640];
%% Theoretical data from the literture
Bottinga69aklna = 25e6./Tk.^2 + 346e3./Tk - 223; % CH4-H2, 0 - 700 oc
Bottinga69bklna = -7.69e6./Tk.^2 + 6.1e3./Tk + 88.4; % H2O(g)-CH4, 10-250 oc
Suess49klna = 1000.*log(0.9714 + 225230./Tk.^2); % H2O(g)-H2(g), Eq. from Horibe 95
Richet77aklna = 1000.*log(0.9775 + 162737./Tk.^2 + 2.9083e9./Tk.^4); % CH4-H2 (reported in Horibe95); Harmonic
Richet77cklna = 4.4480e9./Tk.^3 - 46.1617e6./Tk.^2 + 131.9533e3./Tk - 8.9370; % H2O(g)-CH4; Harmonic
Horibe95Calcklna = 1000.*log(0.8994 + 183540./Tk.^2); % CH4-H2, extrapolation of experimental data
Cerrai54Calcklna = 1000.*log(1.045 + 211286./Tk.^2); % H2O(g)-H2(g), Eq. from Horibe 95
Rolston76Calcklna = 27.87e6./Tk.^2 + 368.9e3./Tk - 214.3; % H2O(l)-H2, calibrated from exp
Bardo76Calcklna = 1000.*(-0.17739 + 1.12486.*(300./Tk) + 0.61704.*(300./Tk).^2 - ...
0.36997.*(300./Tk).^3 + 0.07978.*(300./Tk).^4); % H2O(g)-H2(g), Bardo and Wolfsberg
ThisWork_HCTH_h2o_h2 = 8.3492.*1e12./Tk.^4 - 91.6939*1e9./Tk.^3 + ...
398.4262.*1e6./Tk.^2 - 276.9628.*1e3./Tk + 209.3217;
ThisWork_HCTH_ch4_h2 = 5.0321.*1e12./Tk.^4 - 59.3605*1e9./Tk.^3 + ...
270.5051.*1e6./Tk.^2 - 89.2415.*1e3./Tk + -5.1364;
%% Color values
col(1,:) = [0.655 0.808 0.890]; % Fmd / CO2 / H2O
col(2,:) = [0.122 0.471 0.706]; % Ftr / CHO-MFR
col(3,:) = [0.698 0.875 0.541]; % Mch / CHO-H4MPT
col(4,:) = [0.200 0.627 0.173]; % Mtd / CH-H4MPT
col(5,:) = [0.984 0.604 0.600]; % Mer / CH2-H4MPT
col(6,:) = [0.890 0.102 0.110]; % Mtr / CH3-H4MPT
col(7,:) = [0.992 0.749 0.435]; % Mcr / CH3-S-CoM
col(8,:) = [1.000 0.498 0.000]; % Mta / CH4
col(9,:) = [0.792 0.698 0.839]; % Acs / CH3-OH
col(10,:) = [0.416 0.239 0.604]; % Cdh / CH3-COOH
col(11,:) = [0.694 0.349 0.157]; % Frh -- / Hdr -. / CH3-COSCoA
col(12,:) = [0 0 0]; % / F420
col(13,:) = [0.451 0.451 0.451]; % / HS-CoB
%% FIGURE 1 - 2BETA VALUES FOR 1-100 oc
if fig(1) == 1
figure(1)
set(1,'Units','centimeters','Position',[10 5 figWidth figHeight])
textLab1 = {'H_2O_{(g)}','CH_4_{(g)}','H_2_{(g)}','H_2O_{(l)}',...
'CHO-MFR','CHO-H_4MPT','CH-H_4MPT','CH_2-H_4MPT',...
'CH_3-H_4MPT','CH_3-SCoM','F_{420}H_2','HS-CoB',...
'CH_3-OH','CH_3-COO^-','CH_3-CSCoA'};
x = 1e3./Tk;
pos = [1:8 10:16];
pos_col = [1,8,2,1,2:7,12:13,9:11];
for ja = 1:15
ax1(ja) = plot(x(1:51),betaH(pos(ja),1:51),'Color',col(pos_col(ja),:));
ax1(ja).LineWidth = figLineWidth;
% if ja == 3
% ax1(ja).LineStyle = '-.';
% end
t = text(x(1)+0.01,betaH(pos(ja),1),textLab1{ja});
t.FontName = 'Helvetica';
t.FontSize = 12;
hold on
end
box off
xlabel('1000/T (K)')
ylabel('^{2}\beta')
xlim([2.7 3.9])
ylim([2 19])
grid on
grid minor
set(gca,'FontSize',figFontSize)
end
%% FIGURE 2 - 2ALPHA EFF VALUES
if fig(2) == 1
figure(2)
set(2,'Units','centimeters','Position',[10 5 figWidth figHeight])
textLab2 = {'Ftr';'Mch';'Mtd';'Mer';'Mtr';'Mcr';'Mta';'Acs';'Cdh';...
'Fmd_p';'Mtd_p';'Mer_p';'Mcr_p'};
x = betHdat.T_C;
pos_s = [2:7,13:15];
pos_p = [1,9,10,12];
pos_s_col = 2:10;
pos_p_col = [1,4,5,7];
pos_i = [pos_s pos_p];
pos_col = [pos_s_col pos_p_col];
for i = 1:length(pos_i)
ax2(i) = plot(x(1:51),1000.*log(alphaH(pos_i(i),1:51)),...
'Color',col(pos_col(i),:),...
'LineWidth',figLineWidth);
hold on
t = text(103,1000.*log(alphaH(pos_i(i),51)),textLab2{i});
t.FontName = 'Helvetica';
t.FontSize = 16;
end
% hold on
% h1 = errorbar(60,16.95,42.67,'o');
% h1.CapSize = 10;
% h1.Color = 'k';
% h1.MarkerFaceColor = col(7,:);
% h1.LineWidth = 1.5;
% h1.MarkerSize = 12;
box off
xlabel('T (\circC)')
ylabel(['1000ln^{2}\alpha^{eq} (' char(8240) ')'])
xlim([0 122])
ylim([-125 160])
grid on
grid minor
set(gca,'FontSize',figFontSize)
% l = legend(h1,'Scheller et al. (2013)');
% l.Location = 'southeast';
% l.Box = 'off';
end
%% FIGURE 3 - 2ALPHA EFF VALUES
if fig(3) == 1
figure(3)
set(3,'Units','centimeters','Position',[10 5 figWidth figHeight])
textLab1 = {'CH_4(g)','CHO-MFR','CHO-H_4MPT',...
'CH-H_4MPT','CH_2-H_4MPT (R)','CH_2-H_4MPT (S)',...
'CH_3-H_4MPT','CH_3-SCoM','F_{420}H_2','HS-CoB',...
'CH_3-OH','CH_3-COO^-','CH_3-CSCoA'};
x = betHdat.T_C;
pos_col = [8,2:5,5,6:7,12:13,9:11];
pos_i = [1,3:10,12:14];
for i = 1:length(pos_i)
ax2(i) = plot(x(1:51),1000.*log(alphaH_H2O(pos_i(i),1:51)),'Color',col(pos_col(i),:),...
'LineWidth',figLineWidth);
hold on
t = text(103,1000.*log(alphaH_H2O(pos_i(i),51)),textLab1{i});
t.FontName = 'Helvetica';
t.FontSize = 13;
end
hold on
box off
xlabel('T (\circC)')
ylabel(['1000ln^{2}\alpha^{eq}_{X' char(8211) 'H_2O} (' char(8240) ')'])
ylim([-230 0])
xlim([0 150])
grid on
grid minor
set(gca,'FontSize',figFontSize)
end
%% FIGURE 4 - H2O/H2 COMPARISON
if fig(4) == 1
figure(4);
set(4,'Units','centimeters','Position',[10 5 figWidth figHeight])
h1 = plot(1000./Tk,1000*log(alphaH(19,:)),'k','LineWidth',figLineWidth);
hold on
h2 = plot(1000./Tk,Suess49klna+Horita94_h2o_l_g_klna,'LineWidth',figLineWidth);
h2.Color = [227 26 28]./255;
h2.LineStyle = ':';
hold on
h5 = plot(1000./Tk,Bardo76Calcklna+Horita94_h2o_l_g_klna,'LineWidth',figLineWidth);
h5.Color = [31 120 180]./255;
h5.LineStyle = '--';
hold on
h1a = plot(1000./Tk,ThisWork_HCTH_h2o_h2,':k','LineWidth',figLineWidth);
hold on
h3 = plot(1000./(Rolston76Tc+273.15),Rolston76klna,'o');
h3.MarkerSize = marksize;
h3.MarkerEdgeColor = 'k';
h3.MarkerFaceColor = 'w';
h3.LineWidth = 0.5;
hold on
h4 = plot(1000./(Cerrai54Tc(Cerrai54Tc<374)+273.15),Cerrai54klna_l_g(Cerrai54Tc<374),'o');
h4.MarkerSize = marksize;
h4.MarkerEdgeColor = 'k';
h4.MarkerFaceColor = [1 1 1]-0.5;
h4.LineWidth = 0.5;
hold on
l = legend([h3 h4 h2 h5 h1 h1a],...
{'Rolston et al. (1976)',...
'Cerrai et al. (1954)',...
'Suess (1949)',...
'Bardo & Wolfsberg (1976)',...
'This work (M06-L)',...
'This work (HCTH)'});
l.Location = 'northwest';
l.FontSize = 14;
grid on
xlabel('1000/T (K)')
ylabel(['1000ln^{2}\alpha_{H_2O(l)-H_2(g)} (' char(8240) ')'])
xlim([1.4 3.8])
ylim([350 1670])
set(gca,'FontSize',figFontSize)
end
%% FIGURE 5 - CH4/H2 COMPARISON
if fig(5) == 1
figure(5)
set(5,'Units','centimeters','Position',[10 5 figWidth figHeight])
h6 = plot(1e3./Tk,Bottinga69aklna,'LineWidth',figLineWidth);
h6.Color = [227 26 28]./255;
h6.LineStyle = '-';
hold on
h7 = plot(1e3./Tk,Richet77aklna,'LineWidth',figLineWidth);
h7.Color = [0.122 0.471 0.706];
h7.LineStyle = '-';
hold on
h9 = plot(1e3./Tk,Horibe95Calcklna,'LineWidth',figLineWidth);
h9.Color = [51 160 44]./255;
h9.LineStyle = '-';
hold on
h5 = plot(1e3./Tk,1000*log(alphaH(17,:)),'LineWidth',figLineWidth);
h5.Color = 'k';
hold on
h5a = plot(1e3./Tk,ThisWork_HCTH_ch4_h2,'LineWidth',figLineWidth);
h5a.Color = 'k';
h5a.LineStyle = ':';
hold on
h10 = plot(1e3./(Horibe1995Tc+273.15),Horibe1995klna,'o');
h10.MarkerEdgeColor = 'k';
h10.MarkerFaceColor = 'w';
h10.MarkerSize = marksize;
h10.LineWidth = 0.5;
hold on
l = legend([h10 h9 h6 h7 h5 h5a],...
{'Horibe & Craig (1995)',...
'Horibe & Craig (1995)',...
'Bottinga (1969)',...
'Richet et al. (1977)',...
'This work (M06-L)',...
'This work (HCTH)'});
l.Location = 'northwest';
l.FontSize = 14;
grid on
xlabel('1000/T (K)')
ylabel(['1000ln^{2}\alpha_{CH_4(g)-H_2(g)} (' char(8240) ')'])
xlim([1 3.8])
set(gca,'FontSize',figFontSize)
end
%% FIGURE 6 - CH4/H2O COMPARISON
if fig(6) == 1
figure(6)
set(6,'Units','centimeters','Position',[10 5 figWidth figHeight])
h1 = plot(Tc,1000.*log(alphaH(16,:)),'k','LineWidth',figLineWidth);
hold on
h2 = plot(Tc(Tc<=374),-Horita94_h2o_l_g_klna(Tc<=374)-Bottinga69bklna(Tc<=374),...
'Color',[0.694 0.349 0.157],'LineWidth',figLineWidth);
h3 = plot(Tc(Tc<=374),-Horita94_h2o_l_g_klna(Tc<=374)-Suess49klna(Tc<=374)+...
Horibe95Calcklna(Tc<=374),'LineWidth',figLineWidth);
h3.Color = [0.890 0.102 0.110];
h3.LineStyle = '-';
hold on
h4 = plot(Tc(Tc<=374),-Horita94_h2o_l_g_klna(Tc<=374)-Cerrai54Calcklna(Tc<=374)+...
Horibe95Calcklna(Tc<=374),'LineWidth',figLineWidth);
h4.Color = [1.000 0.498 0.000];
h4.LineStyle = '-';
h5 = plot(Tc(Tc<=200),-Rolston76Calcklna(Tc<=200)+Horibe95Calcklna(Tc<=200),...
'LineWidth',figLineWidth);
h5.Color = [0.984 0.604 0.600];
h5.LineStyle = '-';
h6 = plot(Tc(Tc<=374),-Horita94_h2o_l_g_klna(Tc<=374)-Richet77cklna(Tc<=374),...
'Color',[0.122 0.471 0.706],'LineWidth',figLineWidth);
l = legend([h3 h4 h5 h2 h6 h1],...
{'HW94+S49+HC95',...
'HW94+C54+HC95',...
'R76+HC95',...
'HW94+B69',...
'HW94+R77',...
'HW94+G20'});
l.Location = 'southeast';
l.Box = 'on';
l.FontSize = 14;
grid on
xlabel('T (\circC)')
ylabel(['1000ln^2\alpha_{CH_4-H_2O(l)} (' char(8240) ')'])
xlim([-10 384])
ylim([-310 -60])
set(gca,'FontSize',figFontSize)
end
end