کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
169021 457972 2014 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A molecular dynamics simulation investigation of fuel droplet in evolving ambient conditions
ترجمه فارسی عنوان
بررسی شبیه سازی مولکولی دینامیکی قطرات سوخت در شرایط محیطی در حال تحول
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
چکیده انگلیسی

Molecular dynamics simulations are applied to model fuel droplet surrounded by air in a spatially and temporally evolving environment. A numerical procedure is developed to include chemical reactions into molecular dynamics. The model reaction is chosen to allow investigation of the position of chemical reactions (gas phase, surface, liquid phase) and the behavior of typical products (alcohols and aldehydes). A liquid droplet at molecular scale is seen as a network of fuel molecules interacting with oxygen, nitrogen, and products of chemical fuel breakdown. A molecule is evaporating when it loosens from the network and diffuses into the air. Naturally, fuel molecules from the gas phase, oxygen and nitrogen molecules can also be adsorbed in the reverse process into the liquid phase. Thus, in the presented simulations the time and length scales of transport processes – oxygen adsorption, diffusion, and fuel evaporation are directly determined by molecular level processes and not by model constants. In addition, using ab initio calculations it is proven that the reaction barriers in liquid and gas phases are similar.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Combustion and Flame - Volume 161, Issue 2, February 2014, Pages 541–550
نویسندگان
, , , , ,