Related papers: Mathematical Model of a Direct Methanol Fuel Cell
Isothermal-isobaric molecular dynamics simulations have been performed to examine an ample set of properties of the model water-N,N-dimethylformamide (DMF) mixture as a function of composition. The SPC-E and TIP4P-Ew water models together…
Dynamical mean-field theory (DMFT) is one of the most widely used theoretical methods for electronic structure calculations, providing self-consistent solutions even in low-temperature regimes, which are exact in the limit of infinite…
Recent studies suggest that infrared dark clouds (IRDCs) have the potential of harboring the earliest stages of massive star formation and indeed evidence for this is found toward distinct regions within them. We present a study with the…
Recently, methanol was identified as a sensitive target system to probe variations of the proton-to-electron mass ratio $\mu$ [Jansen \emph{et al.} Phys. Rev. Lett. \textbf{106}, 100801 (2011)]. The high sensitivity of methanol originates…
For decades, supercritical flame simulations incorporating detailed chemistry and real-fluid transport have been limited to millions of cells, constraining the resolved spatial and temporal scales of the physical system. We optimize the…
Micro fuel cells ($\mu$-FC) represent promising power sources for portable applications. Today, one of the technological ways to make $\mu$-FC is to have recourse to standard microfabrication techniques used in the fabrication of micro…
The need for improved engine efficiencies has motivated the development of high-pressure combustion systems, in which operating conditions achieve and exceed critical conditions. Associated with these conditions are strong variations in…
Methanol masers which are traditionally divided into two classes provide possibility to study important parts of the star forming regions: Class~II masers trace vicinities of the massive YSOs while class~I masers are likely to trace more…
Simulation of transport properties of confined, low-dimensional fluids can be performed efficiently by means of Multi-Particle Collision (MPC) dynamics with suitable thermal-wall boundary conditions. We illustrate the effectiveness of the…
The Methanol-To-Hydrocarbons (MTH) process involves the conversion of methanol, a C1 feedstock that can be produced from green sources, into hydrocarbons using shape-selective microporous acidic catalysts - zeolite and zeotypes…
A model of the collisional kinetics of energetic hydrogen atoms, molecules, and ions in pure H$_2$ discharges is used to predict H$_\alpha$ emission profiles and spatial distributions of emission from the cathode regions of low-pressure,…
Nonthermal velocity distributions with much greater tails than the Maxwellian have been observed for radical atoms in plasmas for a long time. Historically, such velocity distributions have been modeled by a two-temperature Maxwell…
We employ a simple and mostly accurate dimensional interpolation formula using dimensional limits $D=1$ and $D=\infty$ to obtain $D=3$ ground-state energy of metallic hydrogen. We also present results describing the phase transitions for…
This paper presents the results of a model predictive controller (MPC) development for diesel engine air-path regulation. The control objective is to track the intake manifold pressure and exhaust gas recirculation (EGR) rate targets by…
For charged systems in heterogeneous dielectric media, a key obstacle for molecular dynamics (MD) simulations is the need to solve the Poisson equation in the media. This obstacle can be bypassed using MD methods that treat the local…
Formaldehyde is a key precursor in the formation routes of many complex organic molecules (COMs) in space. It is also an intermediate step in CO hydrogenation sequence that leads to methanol formation on the surface of interstellar grains…
Multicomponent gas transport is investigated with unprecedented precision by AC impedance analysis of porous YSZ anode-supported solid oxide fuel cells. A fuel gas mixture of H2-H2O-N2 is fed to the anode, and impedance data are measured…
We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of…
We present a new method to couple the Direct Simulation Monte Carlo (DSMC) algorithm with molecular dynamics (MD). The coupling approach generalizes prior coupling methods using a cell-based decision. The approach is supported by a lifting…
Canonical ensemble molecular dynamics simulations of liquid methanol, modeled using a rigid-body, pair-additive potential, are used to compute static distributions and temporal correlations of tagged molecule potential energies as a means…