Biotechnology: A new frontier for molecular thermodynamics

Solubility of Amino Acids: A Group-Contribution Model Involving Phase and Chemical Equilibria

“…In the case of biotechnology, it is particularly important to focus the attention on the properties of aqueous systems containing salts and large, charged molecules (Prausnitz, 1989). Although amino acids are among the simplest biochemicals, they have many similarities with more complex biomolecules such as antibiotics (Orella and Kirwan, 1991) and the study of their solubility in water is a good starting point for the understanding of biochemical systems.…”

Optimization of Process Design Problems Using Differential Evolution Algorithm

“…In the present work, the experimental LLE data were correlated by NRTL and Two-Suffix Margules models (Renon and Prausnitz 1968;Prausnitz et al 1999). The activity coefficient i  of NRTL model is expressed as:…”

A new association-model for binary VLE of alcohol/hydrocarbon and amine/hydrocarbon mixtures

“…error of the calculated vapor pressure c c**********************************************************************c parameter(nn=3,mm=100,ml=100) implicit double precision(a-h,o-z) integer maxfev,mode,nprint,nfev,ldfjac, 1 ipvt(nn) double precision double precision 1 ftol,xtol,gtol,epsfcn,factor x(nn),f(mm),diag(nn),fjac(mm,nn),qtf(nn), wal(nn),wa2(nn),wa3(nn),wa4(mm),diag(nn), pp(ml),x2(ml),y2(ml),y3(ml),pcal(ml),y2cal(ml), gamaA (ml), gamaB (ml), x3 (ml), PA0,PBO,k1,K2,beta,vA,vB,T 2 3 4 double precision dpmpar character*100 infile,infile2,outfile,infofile character*75 name external func common/plock1/pp,x2,y2 common/block2/pcal,y2cal,gamaA,gamaB common/block3/T,pa0,pb0 common/block4/kl,K2,vA,vB,beta common/block7/infile2 open(unit=9,file='run.ctl' ,status='unknown') read(9,*)infile read(9,*)infile2 read(9,*)outfile read(9,*)infofile close (9) **************************************************************** number of parameters to be optimized n=nn total nuber of functions to be minimized m=l convergenz and toleranz parameters of LMDIF ftol=dsqrt(dpmpar(1)) xtol=dsqrt(dpmpar (1) func(l,n,x,f,iflag) c***~***************************************************************c c This subroutine calculates the residuals of the function c c to be minimized c c*******************************************************************c …”

“…We now use the general theorem (Appendix VII of [9]) that the fugacity of an associating component A is equal to the fugacity of its monomer. …”