我一直在尝试将一组化学方程式翻译成matlab代码,以便能够解决不同化学物质的问题。我有一个近似的解决方案(就像从一个图表中得到的一样),但是在输入所有的数据并检查了多次之后,我仍然找不到问题所在。我想知道怎么了,有没有人能帮我一下。图表/方程式的来源是以下链接中的文章:
The chemistry of co-injected BOE.
我稍后要复制的图是本文中的图2,请参见下图:
现在我得到的10cc、40cc和90cc的结果分别是:
HF 43%,H2F2 48%,F-3%,HF2-6%,比较约28%,63%,2%,7%(10cc)。
HF 35%、H2F2 33%、F-14%、HF2-18%,比较分别为24%、44%、6%、26%(40cc)。
HF 21%、H2F2 12%、F-37%、HF2-30%与之相比~18%、23%、20%、45%(90cc)。
脚本如下:
clc;
clear all;
%Units to be used
%Volume is in CC also cm^3, 1 litre is 1000 CC, 1 cc = 1 ml
%density is in g/cm^3
%weigth percentages are in fractions of 0 to 1
%Molecular weight is in g/mol
% pts=10; %number of points for linear spacing
%weight percentages of NH4OH and HF
xhf=0.49;
xnh3=0.28;
%H2O
Vh2o=1800;
dh2o=1.00; %0.997 at 25C when rounded 1
mh2o=18.02;
%HF values
Vhf=100;
dhf49=1.15;
dhf=dh2o+(dhf49-dh2o)*xhf/0.49; %@ 25C
Mhf=20.01;
nhf=mols(Vhf,dhf,xhf,Mhf);
%NH4OH (NH3) values
% Vnh3=linspace(0.1*Vhf,1.9*Vhf,pts);
Vnh3=10;
dnh3=0.9; %for ~20-31% @~20-25C
Mnh3=17.03; %The wt% of NH4OH actually refers to the wt% of NH3 dissolved in H2O
nnh3=mols(Vnh3,dnh3,xnh3,Mnh3);
if max(nnh3)>=nhf
error(['There are more mols NH4OH,',num2str(max(nnh3)),', than mols HF,',num2str(nhf),'.'])
end
%% Calculations for species
Vt=(Vhf+Vh2o+Vnh3)/1000; %litre
A=nhf/Vt; %mol/l
B=nnh3/Vt; %mol/l
syms HF F H2F2 HF2 NH3 NH4 H OH
eq2= H*F/HF==6.85*10^(-4);
eq3= NH3*H/NH4==6.31*10^(-10);
eq4= H*OH==10^(-14);
eq5= HF2/(HF*F)==3.963;
eq6= H2F2/(HF^2)==2.7;
eq7= H+NH4==OH+F+HF2;
eq8= HF+F+2*H2F2+2*HF2==A;
eq9= NH3+NH4==B;
eqns=[eq2,eq5,eq6,eq8,eq4,eq3,eq9,eq7];
varias=[HF, F, H2F2, HF2, NH3, NH4, H, OH];
assume(HF> 0 & F>= 0 & H2F2>= 0 & HF2>= 0& NH3>= 0 & NH4>= 0 & H>= 0 & OH>= 0)
[HF, F, H2F2, HF2, NH3, NH4, H, OH]=vpasolve(eqns,varias);% [0 max([A,B])])
totalHF=double(HF)+double(F)+double(H2F2)+double(HF2);
HFf=double(HF)/totalHF %fraction of species for HF
H2F2f=double(H2F2)/totalHF %fraction of species for H2F2
Ff=double(F)/totalHF %fraction of species for F-
HF2f=double(HF2)/totalHF %fraction of species for HF2-
需要一个额外的函数叫做mols.m。
%%%% amount of mol, Vol=volume, d=density, pwt=%weight, M=molecularweight
function mol=mols(Vol, d, pwt, M)
mol=(Vol*d*pwt)/M;
end
本文使用的方程式如下图所示:
(高频)
二
我的剧本里有H2F2吗
