کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
11000666 | 1426185 | 2019 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Predicting the high concentration co-solvent influence on the reaction equilibria of the ADH-catalyzed reduction of acetophenone
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کلمات کلیدی
ePC-SAFTADHACPARD1-Phenylethanol - 1-فینیل اتانولNAD+ - NAD +acetophenone - استپنونAlcohol dehydrogenase - الکل دهیدروژنازEquilibrium constant - تعادل ثابتActivity coefficient - ضریب فعالیتaverage relative deviation - میانگین انحراف نسبیNADH - نادانSolvent influence - نفوذ حلالpolyethylene glycol - پلی اتیلن گلیکولPEG - پلیاتیلن گلیکول
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The use of co-solvents for the enhancement of the reaction parameters reaction rate, yield and enantioselectivity is an established optimization strategy in biotechnology. To determine the influence of co-solvents on even one of these reaction parameters requires a great amount of experimental data. Thus, predictive and physically sound models are desired to decrease the amount of experimental effort. This work aims at providing such a framework, which was applied to the ADH (alcohol dehydrogenase)-catalyzed reduction of acetophenone at 303.15â¯K and 1â¯bar in water (neat) and under the influence of up to 20â¯wt-% of polyethylene glycol (PEG) and 15â¯wt-% trisodium citrate (Na3Cit). In a first step, the equilibrium composition was measured at constant pH. It was then shown that high concentration of PEG or Na3Cit changed the equilibrium position significantly (up to a factor of 13) compared to neat reaction mixtures. To be able to predict this strong co-solvent influence on the reaction equilibrium, the experimentally determined equilibrium compositions of the neat reaction were converted into a thermodynamic equilibrium constant Kth using the activity coefficients γi of the reacting agents. The latter were predicted by electrolyte Perturbed-Chain Statistical Associating Fluid Theory (ePC-SAFT). These finally allowed quantitatively predicting the high concentration co-solvent influence on the equilibrium position.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: The Journal of Chemical Thermodynamics - Volume 128, January 2019, Pages 275-282
Journal: The Journal of Chemical Thermodynamics - Volume 128, January 2019, Pages 275-282
نویسندگان
Anton Wangler, Rouven Loll, Thorsten Greinert, Gabriele Sadowski, Christoph Held,