Related papers: A temperature-dependent implicit-solvent model of …
A novel fully bio-based Poly (Glycerol-Itaconic acid) (PGI) was designed and highly efficiently synthesized by solvent-free polycondensation. The Poly (ethylene glycol) (PEG) was used as the phase change materials (PCM) working substance…
The development of nanocomposites relies on structure-property relations, which necessitate multiscale modeling approaches. This study presents a modelling framework that exploits mesoscopic models to predict the thermal and mechanical…
Bose-Einstein condensation (BEC) of a noninteracting Bose gas of N particles in a two-dimensional box with Dirichlet boundary conditions is studied. Confirming previous work, we find that BEC occurs at finite N at low temperatures T without…
Solving the Gross--Pitaevskii (GP) equation describing a Bose--Einstein condensate (BEC) immersed in an optical lattice potential can be a numerically demanding task. We present a variational technique for providing fast, accurate solutions…
An exact integral formula for the Kirkwood correlation factor of isotropic polar fluids $g_K$ is derived from the equilibrium averaged rotational Dean equation, which as compared to previous approaches easily lends itself to further…
A numerical model is presented, designed to simulate the kinetic and thermal behaviour of a porous pellet in which any gas-solid reaction is taking place. Its novelty consists in the fact that it can deal with reactions whether they are…
Estimating the temperature field of a building envelope could be a time-consuming task. The use of a reduced-order method is then proposed: the Proper Generalized Decomposition method. The solution of the transient heat equation is then…
Interactions of Poly (Ethylene Oxide) [PEO] and gamma irradiation of variable doses (1-30 kGy) on the thermal, crystalline and structural properties are investigated using DSC and FTIR technique. Two states of PEO, viz. powder (P-S-series)…
In this paper, an improved quasi-particle model is presented. Unlike the previous approach of establishing quasi-particle model, we introduce a classical background field (it is allowed to depend on the temperature) to deal with the…
Accurate descriptions of reference systems are a central task in liquid-state theories for the study of more complex systems. Using scaled particle theory (SPT), we derive a fully analytical description of the thermodynamic properties of a…
We present a method to derive implicit solvent models of electrolyte solutions from all-atom descriptions; providing analytical expressions of the thermodynamic and structural properties of the ions consistent with the underlying explicit…
The rheology of a dilute binary mixture of inertial suspension under simple shear flow is analyzed in the context of the Boltzmann kinetic equation. The effect of the surrounding viscous gas on the solid particles is accounted for by means…
A class of variational schemes for the hydrodynamic-electrodynamic model of lossless free-electron gas in a quasineutral background is developed for high-quality simulations of surface plasmon polaritons. The Lagrangian density of lossless…
The last years saw a renewal of interest for hypersonic research in general and regenerative cooling specifically, with a large increase of the number of dedicated facilities and technical studies. In order to quantify the heat transfer in…
In this study it is demonstrated that a simple picture of the QCD gluon liquid emerges in the dynamical quasiparticle model that specifies the active degrees of freedom in the time-like sector and yields a potential energy density in the…
Using the bottom-up approach in a holographic setting, we attempt to study both the transport and thermodynamic properties of a generic system in 3+1 dimensional bulk spacetime. We show the exact 1/T and $T^2$ dependence of the longitudinal…
The high-temperature atom exchange and dissociation reaction dynamics of the O($^3$P) + O$_2(^3\Sigma_g^{-} )$ system are investigated based on a new reproducing kernel-based representation of high-level multi-reference configuration…
Conjugated organic molecules play a central role in a wide range of optoelectronic devices, including organic light-emitting diodes, organic field-effect transistors, and organic solar cells. A major bottleneck in the computational design…
We present new analytic continuation results for the dynamic structure factor $S(\mathbf{q},\omega)$ of the uniform electron liquid based on quasi-exact \emph{ab initio} path integral Monte Carlo (PIMC) data for the imaginary-time…
Gap solitons near a band edge of a spatially periodic nonlinear PDE can be formally approximated by solutions of Coupled Mode Equations (CMEs). Here we study this approximation for the case of the 2D Periodic Nonlinear Schr\"{o}dinger /…