Design and examples of a sixty-four bit quantum dragon data-set are presented. A quantum dragon is a tight-binding model for a strongly disordered nanodevice, but when connected to appropriate semi-infinite leads has ...
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Classification and data reconstruction using a restricted Boltzmann machine (RBM) is presented. RBM is an energy-based model which assigns low energy values to the configurations of interest. It is a generative model,...
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Slow flow of a single fluid through a porous medium is well understood on a macroscopic level through Darcy's law, a linear relation between flow rate and a combination of pressure differences, viscosity, and grav...
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Nanoparticles at fluid interfaces are becoming a central topic in colloid science studies. Unlike in the case of colloids in suspensions, the description of the forces determining the physical behavior of colloids at ...
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Nanoparticles at fluid interfaces are becoming a central topic in colloid science studies. Unlike in the case of colloids in suspensions, the description of the forces determining the physical behavior of colloids at interfaces still represents an outstanding problem in the modern theory of colloidal interactions. These forces regulate the formation of complex two-dimensional structures, which can be exploited in a number of applications of technological interest;optical devices, catalysis, molecular electronics or emulsions stabilization. From a fundamental viewpoint and typical for colloidal systems, nanoparticles and microparticles at interfaces are ideal experimental and theoretical models for investigating questions of relevance in condensedmatterphysics, such as the phase behavior of two-dimensional fluids. This review is a topical survey of the stability, self-assembly behavior and mutual interactions of nanoparticles at fluid interfaces. Thermodynamic models offer an intuitive approach to explaining the interfacial stability of nanoparticles in terms of a few material properties, such as the surface and line tensions. A critical discussion of the theoretical basis, accuracy, limitations, and recent predictions of the thermodynamic models is provided. We also review recent work concerned with nanoparticle self-assembly at fluid interfaces. Complex two-dimensional structures varying considerably with the particle nature have been observed in a number of experiments. We discuss the self-assembly behavior in terms of nanoparticle composition, focusing on sterically stabilized, charged and magnetic nanoparticles. The structure of the two-dimensional assemblies is a reflection of complex intercolloidal forces. Unlike the case for bulk colloidal suspensions, which often can be described reasonably well using DLVO (Derjaguin - Landau - Verwey - Overbeek) theory, the description of particles at interfaces requires the consideration of interfacial deformations as we
The interaction between polymers and biological membranes has recently gained significant interest in several research areas. On the biomedical side, dendrimers, linear polyelectrolytes, and neutral copolymers find ap...
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The interaction between polymers and biological membranes has recently gained significant interest in several research areas. On the biomedical side, dendrimers, linear polyelectrolytes, and neutral copolymers find application as drug and gene delivery agents, as biocidal agents, and as platforms for biological sensors. On the environmental side, plastic debris is often disposed of in the oceans and gets degraded into small particles;therefore concern is raising about the interaction of small plastic particles with living organisms. From both perspectives, it is crucial to understand the processes driving the interaction between polymers and cell membranes. In recent times progress in computer technology and simulation methods has allowed computational predictions on the molecular mechanism of interaction between polymeric materials and lipid membranes. Here we review the computational studies on the interaction between lipid membranes and different classes of polymers: dendrimers, linear charged polymers, polyethylene glycol (PEG) and its derivatives, polystyrene, and some generic models of polymer chains. We conclude by discussing some of the technical challenges in this area and future developments.
In this paper we compare recent results obtained by means of molecular dynamics computersimulations on the thermodynamics of TIP4P bulk water and on solutions of sodium chloride in TIP4P water. The concentrations stu...
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In this paper we compare recent results obtained by means of molecular dynamics computersimulations on the thermodynamics of TIP4P bulk water and on solutions of sodium chloride in TIP4P water. The concentrations studied are c = 0.67, 1.36 and 2.10 mol kg(-1). The results are checked against change of water-salt potential and size effects. The systems are studied in a wide range of temperatures, going from ambient temperature to the supercooled region. Analysis of simulated state points, performed on the isochores and on the isotherm plane, allowed the determination of the limit of mechanical stability and of the temperature of maximum density lines. While the presence of ions in the system does not affect the limit of mechanical stability with respect to the bulk, it causes the temperature of the maximum density line to shift to lower pressure and temperature upon increasing concentration. The occurrence of minima in the trend of potential energy as a function of density and the inflections in the low temperature isotherms suggest the presence of liquid-liquid coexistence for bulk water and for the sodium chloride solutions at all concentrations studied.
The Oak–Ridge Wang–Landau (OWL) package is an open-source scientific software specialized for large-scale, Monte Carlo simulations for the study of materials properties at finite temperature. In this paper, we discu...
The Oak–Ridge Wang–Landau (OWL) package is an open-source scientific software specialized for large-scale, Monte Carlo simulations for the study of materials properties at finite temperature. In this paper, we discuss the main features and capabilities of OWL, followed by detailed descriptions of building and running the code. The readers will be guided through the usage and functionality of the code with a few hands-on examples. This paper is based on a tutorial on OWL given at the 32nd Center for simulational physicsworkshop on recent developments in computer simulation studies in condensed matter physics.
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