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Adapting molar data (without density) for molal models

机译：调整摩尔模型的摩尔数据（无密度）

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摘要

Theoretical geochemical models for electrolyte solutions based on classical thermodynamic principles rely largely upon molal concentrations as input because molality (wt/wt) is independent of temperature and pressure. On the other hand, there are countless studies in the literature where concentrations are expressed as molarity (wt/vol) because these units are more easily measured. To convert from molarity to molality requires an estimate of solution density. Unfortunately, in many, if not most, cases where molarity is the concentration of choice, solution densities are not measured. For concentrated brines such as seawater or even more dense brines, the difference between molarity and molality is significant. Without knowledge of density, these brinish, molar-based studies are closed to theoretical electrolyte solution models. The objective of this paper is to present an algorithm that can accurately calculate the density of molar-based solutions, and, as a consequence, molality. The algorithm consist of molar inputs into a molal-based model that can calculate density (FREZCHEM). The algorithm uses an iterative process for calculating absolute salinity (S_A), density (ρ), and the conversion factor (CF) for molarity to molality. Three cases were examined ranging in density from 1.023 to 1.203 kg(soln.)/1. In all three cases, the S_A, ρ, and CF values converged to within 1ppm by nine iterations. In all three cases, the calculated densities agreed with experimental measurements to within ±0.1%. This algorithm opens a large literature based on molar concentrations to exploration with theoretical models based on molal concentrations and classical thermodynamic principles.
机译：基于经典热力学原理的电解质溶液的理论地球化学模型主要依赖于摩尔浓度作为输入，因为摩尔浓度（wt / wt）与温度和压力无关。另一方面，文献中有无数的研究将浓度表示为摩尔浓度（wt / vol），因为这些单位更容易测量。要从摩尔浓度转换为摩尔浓度，需要估算溶液的密度。不幸的是，在许多（如果不是大多数）情况下，摩尔浓度是选择的浓度，则无法测量溶液的密度。对于浓盐水，例如海水或更浓的盐水，摩尔浓度和摩尔浓度之间的差异非常明显。在不了解密度的情况下，这些基于摩尔的英国研究与理论的电解质溶液模型相接近。本文的目的是提供一种可以精确计算基于摩尔的溶液的密度以及因此的摩尔浓度的算法。该算法由基于摩尔的模型中的摩尔输入组成，该模型可以计算密度（FREZCHEM）。该算法使用迭代过程来计算绝对盐度（S_A），密度（ρ）和摩尔浓度与摩尔浓度的转换因子（CF）。检查了三例，密度从1.023至1.203 kg（soln。）/ 1。在这三种情况下，通过九次迭代，S_A，ρ和CF值收敛到1ppm以内。在这三种情况下，计算出的密度与实验测量值均在±0.1％之内。该算法打开了大量基于摩尔浓度的文献，以基于摩尔浓度和经典热力学原理的理论模型进行探索。

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