ﻻ يوجد ملخص باللغة العربية
The problem of thermal ignition in a homogeneous gas is revisited from a molecular dynamics perspective. A two-dimensional model is adopted, which assumes reactive disks of type A and B in a fixed area that react to form type C products if an activation threshold for impact is surpassed. Such a reaction liberates kinetic energy to the product particles, representative of the heat release. The results for the ignition delay are compared with those obtained from the continuum description assuming local thermodynamic equilibrium, in order to assess the role played by molecular fluctuations. Results show two regimes of non-equilibrium ignition whereby ignition occurs at different times as compared to that from the continuum description. The first regime is at low activation energies, where the ignition time is found to be higher than that expected from theory for all values of heat release, in agreement with predictions from Prigogine and Xhrouet who attribute this departure to non-equilibrium effects. Results suggest the ignition is spatially homogeneous in this regime. The second regime occurs at high activation energies and sufficiently large heat release values. In this regime, ignition times are found to be dependent on domain size, with larger domains yielding shorter ignition delays than expected. Results for larger systems agree with the expectations by Prigogine and Mahieu, who predict a non-equilibrium reaction rate larger than expected for a homogeneous system in equilibrium. Results yield a large variance for ignition times under these conditions, suggesting a departure from homogeneous combustion. The results obtained are in qualitative agreement with experimental observations of auto-ignition at relatively low temperatures, where hot-spot ignition and associated ignition delays lower than predicted are generally observed.
The present study addresses the role of molecular non-equilibrium effects in thermal ignition problems. We consider a single binary reaction of the form A+B -> C+C. Molecular dynamics calculations were performed for activation energies ranging betwee
Molecular Dynamics studies of chemical processes in solution are of great value in a wide spectrum of applications, which range from nano-technology to pharmaceutical chemistry. However, these calculations are affected by severe finite-size effects,
A comprehensive microscopic understanding of ambient liquid water is a major challenge for $ab$ $initio$ simulations as it simultaneously requires an accurate quantum mechanical description of the underlying potential energy surface (PES) as well as
We used molecular dynamics simulations to predict the steady state crystal shape of naphthalene grown from ethanol solution. The simulations were performed at constant supersaturation by utilizing a recently proposed algorithm [Perego et al., J. Chem
We present a method for performing path integral molecular dynamics (PIMD) simulations for fermions and address its sign problem. PIMD simulations are widely used for studying many-body quantum systems at thermal equilibrium. However, they assume tha