Page 418 - Handbook Of Multiphase Flow Assurance

Computer code (Makogon, 1994, 1997) 417

Di = DDoxy
Ri = RRoxy
itype=6
ENDIF
C ... inner loop over polymer molecule
DO 10 J = 1, natom
CALL LJMORE(Dj,Rj,J)
DD(Itype,J) = DSQRT(Di*Dj)
RR(Itype,J) = 0.5D0*(Ri+Rj)
10 CONTINUE

C Assign the intramolecular polymer interaction parameters
DO 20 i = 1, natom
CALL LJMORE(Dj,Rj,i)
DDhyd = 0.0152D0
RRhyd = 3.195D0
DD(1,i) = DSQRT(DDhyd*Dj)
RR(1,i) = 0.5D0*(RRhyd+Rj)
DDcar = 0.0951D0
RRcar = 3.8983D0
DD(2,i) = DSQRT(DDcar*Dj)
RR(2,i) = 0.5D0*(RRcar+Rj)

DDoxy = 0.0957D0
RRoxy = 3.4046D0
DD(3,i) = DSQRT(DDoxy*Dj)
RR(3,i) = 0.5D0*(RRoxy+Rj)

DDnit = 0.0774D0
RRnit = 3.6621D0
DD(4,i) = DSQRT(DDnit*Dj)
RR(4,i) = 0.5D0*(RRnit+Rj)
20 CONTINUE
C
CALL HBPARM
C
RETURN
END
C
C-------------------------------------------------------------------
C
SUBROUTINE LJMORE(Dj,Rj,J)
IMPLICIT REAL*8(A-H,O-Z)
COMMON /types / iatomtype(1000,2),nbondfound,natom,ngroups,ncall
C Parameters from Dreiding Forcefield (J.Phys Chem., 94, 8897-8909, 1990)