[交流] 【求助】GCMC研究的分子筛的吸附选择性问题已有2人参与

Originally posted by zyj8119 at 2010-11-16 14:40:10:

所以我用了拟合。。。。

function dpolyyy(n)
clc;
x=[10,20,30,40,50,60,70,80,90,100];
y1=[0.212,0.248,0.289,0.295,0.321,0.334,0.347,0.352,0.361,0.370];
y2=[0.264,0.306,0.332,0.346,0.374,0.378,0.397,0.401,0.407,0.425];
y3=[0.314,0.327,0.328,0.343,0.361,0.376,0.390,0.394,0.403,0.420];
y4=[0.302,0.320,0.326,0.334,0.356,0.372,0.384,0.391,0.401,0.417];
plot(x,y1,'gx')
hold on
plot(x,y2,'b*')
hold on
plot(x,y3,'r+')
hold on
plot(x,y4,'mo')
p1=polyfit(x,y1,n);
p2=polyfit(x,y2,n);
p3=polyfit(x,y3,n);
p4=polyfit(x,y4,n);
y1=polyval(p1,x);
y2=polyval(p2,x);
y3=polyval(p3,x);
y4=polyval(p4,x);
plot(x,y1,'g-');
xlabel('pressure(kpa)');ylabel('adsorption capacity(mmol/g)');
hold on
plot(x,y2,'b-')
hold on
plot(x,y3,'r-')
hold on
plot(x,y4,'m-')
legend('MCM-41 without APTS','MCM-41 with 15APTS','MCM-41 with 30APTS',...
'MCM-41 with 45APTS');
hold off
end

Originally posted by ghcacj at 2010-11-16 14:19:45:
我觉得是这样的，你的选择的压力比较下，不知道这个压力下的吸附量是多少，如果比较少，建议提高计算的晶胞数，这样有利于降低统计误差，因为我看到你的数据点有点乱，分布不是很平滑。

Originally posted by ghcacj at 2010-11-16 14:19:45:
我觉得是这样的，你的选择的压力比较下，不知道这个压力下的吸附量是多少，如果比较少，建议提高计算的晶胞数，这样有利于降低统计误差，因为我看到你的数据点有点乱，分布不是很平滑。