IJE TRANSACTIONS B: Applications Vol. 32, No. 2 (February 2019) 201-206    Article in Press

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R. Davarnejad and V. Jamshidi
( Received: September 05, 2018 – Accepted in Revised Form: January 03, 2019 )

Abstract    Solubility prediction of high molecular weight molecules in high-pressure solvents is an interesting field of research. Sometimes the solubility data are not available for several components due to lacking of valid equipments. Therefore, an accurate prediction technique can help the researchers. According to the literature, the simple Equations of State (EoSs) such as Soave-Redlich-Kwong (SRK), Peng-Robinson (PR) and the others require some data such as intermolecular energy parameters, critical properties, acentric factors, and molar refractions. Since these data are not available for a lot of high molecular weight molecules, there are some limitations in applying them. Furthermore, the calculations are more complicated when the high molecular weight molecule is a polar one due to the interference of polar factors in the calculations process. The polar factors for this kind of molecules are not available or cannot easily be calculated. One of these polar biomolecules is β-carotene. In this research, the solubility of β-carotene in high-pressure carbon dioxide was calculated by a two-parameter EoS and compared with the experimental data although it had already been successfully used for binary systems,. The results showed that the two-parameter Mohsen-Nia-Modarress-Mansoori (MMM) EoS was an accurate model for the solubility prediction in supercritical and near critical conditions for the multicomponent systems. The binary coefficients of β-carotene and carbon dioxide in various pressures and temperatures were obtained by the genetic algorithm from the literature.


Keywords    Prediction, Solubility, β-carotene, EoS



تخمین میزان حلالیت مولکولهای سنگین وزن در حلالهای فشار بالا زمینه جذابی برای تحقیق و پژوهش است. گاهی اوقات بنا به دلایلی از جمله عدم دسترسی به تجهیزات مناسب، میزان حلالیت این مولکول ها در حلال را نمی توان به صورت تجربی اندازه گیری نمود. در چنین شرایطی تخمین انحلال پذیری به کمک معادلات حالت می تواند به محققین کمک قابل توجهی نماید. باتوجه به پیشینه پژوهش های انجام شده در این زمینه، معادلات حالت ساده نظیر Soave-Redlich-Kwong (SRK) و Peng-Robinson (PR) و یا معادلاتی از این دست، به داده هایی نظیر پارامترهای وابسته به انرژی بین مولکولی، خواص بحرانی، ضرائب بی مرکزی و انکسار مولار نیاز دارند. از آنجا که این داده ها اغلب برای بسیاری از مولکولهای سنگین وزن در دسترس نیستند، در به کارگیری این معادلات حالت، محدودیت هایی وجود خواهد داشت. علاوه بر این چنانچه مولکول ها قطبی باشند، به علت حضور ضرائب قطبیتی، محاسبات، چندین برابر دشوارتر خواهد شد. ضرایب قطبیتی برای این دسته از مولکولها غالبا در دسترس نبوده و یا به آسانی قابل محاسبه نیستند. نتایج مطالعات نشان می دهد در چنین شرایطی، معادله حالت دو پارامتری MMM برای تخمین قابلیت انحلال سیستم های چندجزئی در شرایط بحرانی یا نزدیک به شرایط بحرانی، معادله ای دقیق است. به منظور اثبات این ادعا، در این پژوهش، میزان انحلال پذیری بتاکاروتن به عنوان یک مولکول سنگین و قطبی، در دی اکسید کربن فشار بالا با استفاده از معادله حالت MMM محاسبه شده و نتایج با داده های تجربی مقایسه گردیده است. همچنین، ضرائب تاثیر متقابل بتاکاروتن و دی اکسید کربن در دماها و فشارهای مختلف با استفاده از الگوریتم ژنتیک محاسبه شده اند.


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