相关论文: A Theoretical Study on Crystallization of Polyethy…
Hard-sphere fluids confined between parallel plates a distance $D$ apart are studied for a wide range of packing fractions, including also the onset of crystallization, applying Monte Carlo simulation techniques and density functional…
In this paper, we investigated the annealing experiments of poly(mercaptopropylmethylsiloxane, PMMS) confined within two types of porous templates (anodic aluminium oxide, AAO, and silica) characterized by different pore diameter, d=…
Poly(ethylene terephthalate) (PET) is a semi--crystalline polymer that can be crystallized to different degrees heating from the amorphous state. Even when primary crystallization has been completed, secondary crystallization can take place…
Theoretical studies of photochemical processes require a description of the energy surfaces of excited electronic states, especially near degeneracies, where transitions between states are most likely. Systems relevant to photochemical…
The conformational free energy landscape of a system is a fundamental thermodynamic quantity of importance particularly in the study of soft matter and biological systems, in which the entropic contributions play a dominant role. While…
We report Monte Carlo simulations of the melting of a single-polymer crystallite. We find that, unlike most atomic and molecular crystals, such crystallites can be heated appreciably above their melting temperature before they transform to…
Recent studies have pointed the importance of polyelectrolyte assembly in the elaboration of innovative nanomaterials. Beyond their structures, many important questions on the thermodynamics of association remain to be answered. Here, we…
Crystallization from an amorphous atomic structure is usually seen as a spontaneous process in pursuit of a lower energy state, but for alloy systems it is often hard to elucidate because of the intrinsic structural and compositional…
The viscoelasticity of two-dimensional liquids is quantified in an experiment using a dusty plasma. An experimental method is demonstrated for measuring the wavenumber-dependent viscosity, $\eta(k)$, which is a quantitative indicator of…
We consider the statistical mechanics of a classical particle in a one-dimensional box subjected to a random potential which constitutes a Wiener process on the coordinate axis. The distribution of the free energy and all correlation…
We experimentally investigate the crystallization of a uniformly heated quasi-2D granular fluid as a function of filling fraction. Our experimental results for the Lindemann melting criterion, the radial distribution function, the bond…
Particle filters are a widely used Monte Carlo based data assimilation technique that estimates the probability distribution of a system's state conditioned on observations through a collection of weights and particles. A known problem for…
We report a first-principles description of the induced wake potential and density in real solids. The linear-response formalism is used to obtain the potential and density induced by an external charge penetrating through an inhomogeneous…
A novel energy minimization formulation of electrostatics that allows computation of the electrostatic energy and forces to any desired accuracy in a system with arbitrary dielectric properties is presented. An integral equation for the…
In this paper the relationship between the density functional theory of freezing and phase field modeling is examined. More specifically a connection is made between the correlation functions that enter density functional theory and the…
The quest for an approximate yet accurate kinetic energy density functional is central to the development of orbital-free density functional theory. While a recipe for closed-shell systems has been proposed earlier, we have shown that it…
We elaborate the recently introduced theory of flow stress, including yield strength, in polycrystalline materials under quasi-static plastic deformations, thereby extending the case of single-mode aggregates to multimodal ones in the…
We investigate the kinetics and the free energy landscape of the crystallization of hard spheres from a supersaturated metastable liquid though direct simulations and forward flux sampling. In this first paper, we describe and test two…
We focus on the probability distribution function (pdf) $P(\Delta \gamma; \gamma)$ where $\Delta \gamma$ are the {\em measured} strain intervals between plastic events in an athermal strained amorphous solids, and $\gamma$ measures the…
We extend the previously proposed one-parameter double-hybrid density-functional theory [K. Sharkas, J. Toulouse, and A. Savin, J. Chem. Phys. 134, 064113 (2011)] to meta-generalized-gradient-approximation (meta-GGA) exchange-correlation…