Abstract



 
   

Volume 6 - No. 4
DEVELOPMENT OF OPTIMIZED POTENTIALS FOR LIQUID SIMULATION (OPLS) FORCE FIELD TO SULFUR MUSTARD IN ORDER TO STUDY ITS ADSORPTION ON GRAPHENE  
 

ایجاد میدان نیروی پتانسیل بهینه شده برای شبیه¬سازی مایع (OPLS) ترکیب شیمیایی خردل گوگردی به منظور بررسی جذب بر روی گرافن

لیلا ابراهیمی, علی خانلرخانی, محمد رضا واعظی و مهران ببری

تاريخ ثبت اوليه: // ، تاريخ دريافت نسخه اصلاح شده: // ، تاريخ پذيرش قطعي: //

چكيده     در این مطالعه، مدل OPLS تمام اتمی برای عامل شیمیایی خردل گوگردی به منظور بررسی جذب این ترکیب بر روی نانوساختار گرافن ارایه شده است. پارامترهای پیوندی درون ملکولی و هم¬چنین پارامترهای غیرپیوندی لنارد - جونز تک¬تک اتم¬های خردل، از منابع OPLS موجود استخراج شد. بارهای جزیی با استفاده از محاسبات کوانتومی آغازین به روش HF/6-31g(d) به¬دست آمد. نتایج حاصل نشان داد میدان نیروی OPLS خواص فیزیکی خردل مانند چگالی و گرمای تبخیر را به-ترتیب با خطای میانگین کمتر از 1% و 5% در مقایسه با مقادیر گزارش شده تجربی در دو دمای K298 و K293 پیش¬گویی می کند. مقایسه¬ پارامترهای پیوندی حاصل از شبیه¬سازی دینامیک مولکولی و بهینه¬سازی ساختاری به¬دست آمده از مکانیک کوانتومی نیز نشان داد که هم¬خوانی مناسبی بین نتایج حاصل از دو روش وجود دارد. هم¬چنین مطالعه انرژی برهم¬کنش بین خردل و گرافن توسط محاسبات مکانیک مولکولی و مکانیک کوانتومی بر روی کرونن به عنوان مدلی از گرافن نشان داد که میدان نیروی OPLS می¬تواند به عنوان یک مدل صحیح و قابل اطمینان در مطالعات شبیه¬سازی دینامیک مولکولی جذب این ترکیب بر روی جاذب¬های پایه گرافنی مورد استفاده قرار بگیرد.

كلمات كليدي    میدان نیرو، خردل گوگردی، چگالی، گرمای تبخیر، شبیه¬سازی دینامیک مولکولی.



Development of Optimized Potentials for Liquid Simulation (OPLS) Force Field to Sulfur Mustard in Order to Study its Adsorption on Graphene

Lelia Ebrahimi, Ali Khanlarkhani, Mohammad Reza Vaezi and Mehran Babri

Abstract    In this study, the OPLS all-atom model was developed for sulfur mustard in order to study the adsorption of this compound on graphene. Intramolecular bonding parameters and Lennard?Jones nonbonding parameters are taken from the OPLS all-atom force field database. Partial charges are determined by ab initio calculations at HF/6-31g(d) level. The results showed that the OPLS all-atom force field predicts the physical properties of sulfur mustard like density and heat of evaporation with the mean error of less than 1% and 5% respectively at temperatures of 298 K and 293 K compared to experimental data. The comparison of intramolecular bonding parameters obtained from molecular dynamics simulation and quantum mechanical calculations showed that these results are well consistent with each other. Also, the study of the interaction energy between sulfur mustard and graphene by molecular mechanics and quantum mechanics on coronene as a model of graphene indicated that OPLS force field can be used as an accurate and reliable model in the molecular dynamics simulation studies of this compound on the adsorbents based on graphene.

Keywords    force field, sulfur mustard, density, heat of evaporation, molecular dynamics simulation.

 

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