Poncelet D, Pauss A, Rozzi A, Naveau H, Nyns E J
Unit of Bioengineering, University of Louvain, Belgium.
Anal Biochem. 1989 Sep;181(2):220-6. doi: 10.1016/0003-2697(89)90233-9.
The first model has been proposed to compute, in complex liquid (bio)chemical systems, a number of physicochemical parameters, namely pH, concentration of one of any chemical species, partition between acid-base forms, global charge, or ionic strength, assuming the physicochemical equilibrium state. The extension of the present model, described here, permits moreover the computation of gas-liquid distributions, specific gas volumes, or total pressures. The model solely requires the knowledge of existing thermodynamic constants and of the concentration of every chemical species other than the species under examination. The model elicits a unique equilibrium state. Computed values agreed with experimental measurements, thereby validating the model. Digital computer programs were prepared to use the proposed algorithms.
第一个模型已被提出用于计算复杂液体（生物）化学系统中的一些物理化学参数，即pH值、任何一种化学物质的浓度、酸碱形式之间的分配、总电荷或离子强度，假设处于物理化学平衡状态。本文所述的当前模型的扩展还允许计算气液分布、比气体体积或总压力。该模型仅需要了解现有的热力学常数以及除所研究物质之外的每种化学物质的浓度。该模型得出一个独特的平衡状态。计算值与实验测量值一致，从而验证了该模型。已编写数字计算机程序以使用所提出的算法。
