Related papers: Minkowski functionals for phase behavior under con…
Statistics of the free volume available to individual particles have previously been studied for simple and complex fluids, granular matter, amorphous solids, and structural glasses. Minkowski tensors provide a set of shape measures that…
Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme…
The effect of molecule size (excluded volume) and the range of interaction on the surface tension, phase diagram and nucleation properties of a model globular protein is investigated using a combinations of Monte Carlo simulations and…
We show that the permeability of porous media can be reliably predicted from the Minkowski tensors (MTs) describing the pore microstructure geometry. To this end, we consider a large number of simulations of flow through periodic unit cells…
We use grand canonical transition-matrix Monte Carlo and discontinuous molecular dynamics simulations to generate precise thermodynamic and kinetic data for the equilibrium hard-sphere fluid confined between smooth hard walls. These…
We generalize the translation invariant tensor-valued Minkowski Functionals which are defined on two-dimensional flat space to the unit sphere. We apply them to level sets of random fields. The contours enclosing boundaries of level sets of…
We have explored the phase behavior of a set of water-like models in slit pores of nanoscopic dimensions. The interaction between water and pore walls mimics the graphite surface. A version of density functional method is used as…
It is well-known that the liquid properties in a strongly confined system can be very different from their ordinary behaviors in an extended system, due to the competition between the thermal energy and the interaction energy. Here we show…
The phase behavior of hydrocarbon fluids confined in porous media has been reported to deviate significantly from that in the bulk environment due to the existence of sub-10nm pores. Though experiments and simulations have measured the…
Through Monte Carlo simulations and the Associating Lattice Gas Model, the phases of a two-dimensional fluid under hydrophilic confinement are evaluated. The model, in its unconfined version, reproduces the anomalous behavior of water…
The phase behavior of colloidal particles embedded in a binary fluid is influenced by wetting layers surrounding each particle. The free energy of the fluid film depends on its morphology, i.e., on size, shape and connectivity. Under rather…
We present an extension of the density-functional theory (DFT) formalism for lattice gases to systems with internal degrees of freedom. In order to test approximations commonly used in DFT approaches, we investigate the statics and dynamics…
In this chapter, we describe three related studies of the universal physics of two-component unitary Fermi gases with resonant short-ranged interactions. First we discuss an ab initio auxiliary field quantum Monte Carlo technique for…
Long, shallow microchannels embedded in thick soft materials are widely used in microfluidic devices for lab-on-a-chip applications. However, the bulging effect caused by fluid--structure interactions between the internal viscous flow and…
We apply the morphological descriptions of two-dimensional contour map, the so-called Minkowski functionals (the area fraction, circumference, and Euler characteristics), to the convergence field $\kappa(\bm{\theta})$ of the large-scale…
Using a quantum field theoretic setting, we present evidence for dimensional reduction of any sub-volume of Minkowksi space. First, we show that correlation functions of a class of operators restricted to a sub-volume of D-dimensional…
The density profiles and corresponding order parameters of the hard ellipsoids confined between two hard walls and also in contact with a single hard wall are studied using the density functional theory. The Hyper-Netted Chain (HNC)…
Massive neutrinos suppress the growth of structure under their free-streaming scales. The effect is most prominent on small scales where the widely-used two-point statistics can no longer capture the full information. In this work, we study…
We use simulation-based supervised machine learning and classical density functional theory to investigate bulk and interfacial phenomena associated with phase coexistence in binary mixtures. For a prototypical symmetrical Lennard-Jones…
This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic…