A user-friendly programme 'SIMKINE' for simulation of kinetics involving complex reaction mechanisms

被引：15
作者：
Jonnalagadda, SB
Parumasur, N
Shezi, MN
机构：
[1] Univ KwaZulu Natal, Dept Chem, Sch Phys Sci, ZA-4000 Durban, South Africa
[2] Univ KwaZulu Natal, Sch Math & Stat Sci, ZA-4000 Durban, South Africa
来源：
COMPUTATIONAL BIOLOGY AND CHEMISTRY | 2003年 / 27卷 / 02期
基金：
新加坡国家研究基金会;
关键词：
kinetics; simulations; reaction mechanisms; semi-implicit extrapolation methods; Nile blue oxidation; acidic bromate reaction; homogeneous kinetics;
D O I：
10.1016/S1476-9271(02)00084-1
中图分类号：
Q [生物科学];
学科分类号：
07 ; 0710 ; 09 ;
摘要：
A programme, 'SIMKINE' is developed using a semi-implicit extrapolation method (SIEM) which uses the implicit midpoint rule and extrapolation to simulate complex mechanisms based on the kinetics of homogeneous chemical systems. The chemical kinetics pre-processor code is designed to translate a user-specified system of chemical rate equations into a system of chemical kinetic differential equations. The developed programme is applied to the 13-step mechanism of the reaction between Nile blue and acidic bromate. The results obtained compare well with the curves drawn using the other method, reported in literature. (C) 2002 Elsevier Science Ltd. All rights reserved.
引用
收藏
页码：147 / 152
页数：6
相关论文
共 15 条
[1]  
Banks J., 2009, DISCRETE EVENT SYSTE, V5th
[2]  
FORSTERLING HD, 1993, J PHYS CHEM-US, V97, P7932
[3]   Nonlinear dynamics in closed biological and chemical systems [J].
Jonnalagadda, SB .
PURE AND APPLIED CHEMISTRY, 1998, 70 (03) :645-650
[4]  
JONNALAGADDA SB, 2001, PAKISTAN J APPL SCI, V1, P165
[5]  
JONNALAGADDA SB, 2001, S AFR J CHEM, V54, P41
[6]   GENERALIZED RUNGE-KUTTA METHODS OF ORDER 4 WITH STEPSIZE CONTROL FOR STIFF ORDINARY DIFFERENTIAL-EQUATIONS [J].
KAPS, P ;
RENTROP, P .
NUMERISCHE MATHEMATIK, 1979, 33 (01) :55-68
[7]  
Long B., 1994, BORLAND PASCAL PROBL
[8]  
NOYES RM, 1990, ACCOUNTS CHEM RES, V23, P258
[9]  
Press W.H., 1987, Numerical Recipes: The Art of Scientific Computing
[10]  
PRESS WH, 1991, NUMERICAL RECIPES FO
12