کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
6477746 1427346 2017 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Molecular dynamics simulation on the local density distribution and solvation structure of supercritical CO2 around naphthalene
ترجمه فارسی عنوان
شبیه سازی دینامیک مولکولی بر ساختار توزیع چگالی و ساختار حل کننده سیگنال فوق بحرانی در اطراف نفتالین
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
چکیده انگلیسی


- A solute-induced effect on the density enhancement of near-critical fluids is weak.
- Weak local density change indicates no formation of distinct cluster structure.
- High/low density region near the solute is from the fluctuation of neat solvent.
- Solute selects its surroundings depending on the extent of the attractive forces.
- Pre-existent density fluctuation amplifies the effect of short-range interactions.

Molecular Dynamics (MD) simulations were performed to understand the solvation structure and the mechanistic nature of the divergence of partial molar volume (v˜2∞) near the critical point. Isothermal-isobaric (NpT) simulations were carried out at Tr = 1.03 from pr = 0.87 to pr = 3.72 with the truncated and shifted Lennard-Jones and the Weeks-Chandler-Andersen (WCA) potentials. A statistical analysis on the structural characters was carried out to investigate the origin of the divergent v˜2∞ near the critical point. The result suggested that no distinct cluster structure exists. Rather, a solute enters the pre-existent high-density and/or low-density domain and its preference depends on the magnitude of the solute/solvent attractive interaction. The influence of the attractive forces is propagated via the density fluctuation throughout the entire system. Thus, the interplay between the solute/solvent attraction and the pre-existent density fluctuation is the mechanistic origin of the divergence of v˜2∞ near the critical point.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: The Journal of Supercritical Fluids - Volume 130, December 2017, Pages 364-372
نویسندگان
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