【正文】 (length(P),1)。rho=(P./(Z1.*R.*T)).*1e6。 Z1(k)=1+beta(k)q.*beta(k).*(Z0(k)beta(k))./((Z0(k)+epsilon.*beta(k)).*(Z0(k)+sigma.*beta(k)))。q=am./(bm.*R.*T)。a12=(a(1).*a(2)).^。sigma=1+2.^()。M=[t_M(N(1))。Pc=[t_Pc(N(1))。t_Tc=[ ]。雙組份的求逸度的程序：求逸度的過(guò)程和單組份的一樣。rho=vpa(rho,6)。for k=1:length(P) while abs(Z1(k)Z0(k))1e6 Z0(k)=Z1(k)。beta=b.*P./(R.*T)。sigma=1+2.^()。omiga=t_omiga(N)。t_Tc=[ ]。單組份求逸度的MATLAB程序，只需要在主程序窗 口輸入function [rho,f] =PengRobinson(P1,T,N)（P1,T,N是具體的數(shù)值）就可以得到不同的壓力和溫度下的逸度。function [rho,f] =PengRobinson(P1,T,N)%+++++++++++++++++++++++++++++++++++++++++++++%PengRobinson is used to calculate the density and fugacity of single%ponent gas at given pressure with PengRobinson equation.%PengRobinson beta include the parameter of nalkanes(15), CO2(6)%and CO(7).%Where P1 means input pressure(kPa), T is temperature(K), N means the serial number of gas. rho%is density, f is fugacity.%. If you wanna calculate density and fugacity of methane at 300kPa, 298k,you%need input [rho,f] =PengRobinson(300,298,1). %+++++++++++++++++++++++++++++++++++++++++++++%set physical parameters%+++++++++++++++++++++++++++++++++++++++++++++P=P1./100。t_Pc=[ ]。M=t_M(N)。%+++++++++++++++++++++++++++++++++++++++++++++%calculate the Z of PR equation%+++++++++++++++++++++++++++++++++++++++++++++alpha=(1+(+**omiga.^2)*(1(T/Tc)^())).^2。q=a./(b.*R.*T)。 Z1(k)=1+beta(k)q.*beta(k).*(Z0(k)beta(k))./((Z0(k)+epsilon.*beta(k)).*(Z0(k)+sigma.*beta(k)))。phi=exp(Z11log(Z1beta)q.*I)。雙組份的逸度求解程序：function [rho1,rho2,f1,f2] =PengRobinson_Binary(P1,T,N,y)%+++++++++++++++++++++++++++++++++++++++++++++%PengRobinson is used to calculate the density and fugacity of binary%ponent gas at given pressure with PengRobinson equation.%PengRobinson beta include the parameter of nalkanes(15),%isoButane(6) isoPentane(7), neoPentane(8) hydrogen(9) carbon dioxide(10)%Where P1 means input pressure(kPa), T is temperature(K), N means the serial number of gas. rho%is density(g/m3), f is fugacity.%. If you wanna calculate density and fugacity of mixture of methane and ethane at 300kPa,298k, you%need input [rho,f] =PengRobinson(300,298,[1,2],[,]). %+++++++++++++++++++++++++++++++++++++++++++++%set physical parameters%+++++++++++++++++++++++++++++++++++++++++++++P=P1./100。t_Pc=[ ]。t_Pc(N(2))]。t_M(N(2))]。%+++++++++++++++++++++++++++++++++++++++++++++%calculate the Z of PR equation%+++++++++++++++++++++++++++++++++++++++++++++alpha=(1+(+.*.*omiga.^2).*(1(T./Tc).^())).^2。am=(y(1).^2).*a(1)+2.*y(1).*y(2).*a12+(y(2).^2)*a(2)。Z0=zeros(length(P),1)。 endendI=(1./(sigmaepsilon)).*log((Z1+sigma.*beta)./(Z1+epsilon.*beta))。rho1=vpa(y(1).*rho.*M(1),6)。f1=zeros(length(P),1)。f1=phi1.*P1.*y(1)。對(duì)于MOF結(jié)構(gòu)，我們需要找到具體的實(shí)驗(yàn)文獻(xiàn)和作者，然后去CCDC下載，如圖1所示。得到的結(jié)構(gòu)首先需要使用分子動(dòng)力學(xué)進(jìn)行優(yōu)化，使用FORCITE模塊，選擇GEOMETRICAL OPTIMIZATION這個(gè)任務(wù)，電荷加和方式最好用EWALD方法，VANDERWAALS選擇ATOM ，選擇FIXED PRESSURE任務(wù)，在低壓下，可以認(rèn)同壓力與逸度差別不大，在高壓下，就要選擇逸度了，如果認(rèn)為低壓下取樣數(shù)很少，就要BUILDSYMMETRYSUPERCELL,建立合適的超晶胞，進(jìn)行低壓下的模擬。文獻(xiàn)中 specific area 和 free volume的單位與MS得到的不同，在寫(xiě)文章的時(shí)候，需要轉(zhuǎn)化一下。對(duì)于怎么構(gòu)造MCM41的骨架，可以使用MS自帶的STRUCUTURE中的GLASS下面的無(wú)定形SIO2,也是通過(guò)構(gòu)造超晶胞，超晶胞的具體重復(fù)倍數(shù)可以視情況而定。然后就是加H了，加完H,還得賦予上使用量化模塊計(jì)算得到的ESP或者CHELPG電荷，使用FORCITE模塊進(jìn)行MD優(yōu)化得到希望得到的MCM41構(gòu)型。然后把得到的CAR文件導(dǎo)入到MS中，自動(dòng)加氫就好。old39。,access=39。 xfinal,yfinal,zfinal) natom_add=natom_add+1 Tatom=natom0+natom_add* NSiT=NSiT+1* NSi_C=INT((NSiT+60)/99)* NSi_S=NSiT+6099*NSi_C** if()NSi_CC=39。* if()NSi_CC=39。* if()NSi_CC=39。* if()NSi_CC=39。//39。 a(Tatom)=39。 occupation(Tatom)=1 fft(Tatom)=39。 charge(Tatom)= open(140,file=39。) write(140,888)a(Tatom),xc(Tatom), amp。 charge(Tatom) close(140)* do 2060 i=1,nho2** do 2065 ix=2,kjishu+2* if(Ohydroxy(i,1).(ix).* amp。 (Ohydroxy(i,3)Ohydroxy(j,3))**2+* amp。 (Ohydroxy(j,3)Ohydroxy(k,3))**2+* amp。39。 templist3(i,1)* write(2120,777)int(list3(i,5)),list3(i,6),list3(i,7),list3(i,8),* amp。*2130 continue*777 Format(I4,3X,2X,3X,3X,I4)* close(2120)**************************************************** renew hydroxy oxygen list**************************************************** do 2135 i=1,nho* Ohydroxy_SN(i)=0* do 2136 j=1,4* Ohydroxy(i,j)=0*2136 continue*2135 continue* kjishu=0* do 2140 i=1,natom0* if (charge(i).) then* kjishu=kjishu+1* Ohydroxy_SN(kjishu)=i* Ohydroxy(kjishu,1)=kjishu* Ohydroxy(kjishu,2)=xc(i)* Ohydroxy(kjishu,3)=yc(i)* Ohydroxy(kjishu,4)=zc(i)* endif*2140 continue* open(2150,file=39。)* do 2160 i=1,nho* write(2150,*)(Ohydroxy(i,j),j=1,4),Ohydroxy_SN(i)*2160 continue* close(2150)* stop************************************* choose a initial oxygen atom randomly************************************* ron=int(ran2(idum)*nho)* rox=Ohydroxy(nho,2)* roy=Ohydroxy(nho,3)* roz=Ohydroxy(nho,4)* nOtemp=0* do 60 i=1,nho* distance=sqrt((roxOhydroxy(i,2))**2+(royOhydroxy(i,3))**2+* amp。Warning39。 (temp(2)roy)**2+* amp。 (temp(2)OTb(3))**2+* amp。 (temp(2)yc(im))**2+* amp。XXXX39。Si39。append39。 fft(Tatom),atomname(Tatom),* amp。* if()NC_CC=39。* if()NC_CC=39。* if()NC_CC=39。* a(Tatom)=39。//39。 xc(Tatom)=xfinal yc(Tatom)=yfinal zc(Tatom)=zfinal fx(Tatom)=39。 atomname(Tatom)=39。,access=39。 fx(Tatom),occupation(Tatom), amp。39。B39。D39。F39。NC_S39。C39。C_339。39。 yc(Tatom),zc(Tatom), amp。 xfinal,yfinal,zfinal) natom_add=natom_add+1 Tatom=natom0+natom_add* NCT=NCT+1* NC_C=INT(NCT/99)* NC_S=NCT99*NC_C* if()NC_CC=39。* if()NC_CC=39。* if()NC_CC=39。* if()NC_CC=39。//39。 a(Tatom)=39。 occupation(Tatom)=1 fft(Tatom)=39。 charge(Tatom)= open(170,file=39。) write(170,888)a(Tatom),xc(Tatom), amp。 charge(Tatom) close(170)******************************************************************* add N atom on the chosen C3 atom****************************************