Search results for "Statistic"

Classification of Complex Molecules

2009

Algorithms for classification and taxonomy based on criteria, e.g., information entropy and its production are proposed. In molecular classification, the feasibility of replacing a given molecule (e.g, anaesthetic) by similar ones in the composition of a complex drug is studied. Some local anaesthetics currently in use are classified using characteristic chemical properties of different portions of their molecules. In taxonomy, the detailed comparison of the sequences (primary structures) of biomolecules, proteins or nucleic acids, allows the reconstruction of a molecular phylogenetic tree for some species, e.g. the 1918 influenza virus. The method is applied to the classifications of: (1) …

Theory and Simulation of Multiphase Polymer Systems

2010

The theory of multiphase polymer systems has a venerable tradition. The 'classical' theory of polymer demixing, the Flory-Huggins theory, was developed already in the forties of the last century. It is still the starting point for most current approaches -- be they improved theories for polymer (im)miscibility that take into account the microscopic structure of blends more accurately, or sophisticated field theories that allow to study inhomogeneous multicomponent systems of polymers with arbitrary architectures in arbitrary geometries. In contrast, simulations of multiphase polymer systems are relatively young. They are still limited by the fact that one must simulate a large number of lar…

Dynamical heterogeneities in glass-forming materials

1996

ABSTRACTCooperative dynamics around the glass transition leads to complex motional behavior of the individual molecules, resulting in non-exponential relaxation. The nature of this non-exponentiality is clarified theoretically as well as experimentally. The non-exponentiality may be due to heterogeneous relaxation (superposition of exponential processes with different rate constants) or homogeneous relaxation (identical intrinsically non-exponential processes). A precise definition of both limits is given. It is shown that the type of relaxation, i.e. to which degree heterogeneous and homogeneous contributions are present, reflects geometrical properties of the dynamics. The heterogeneous c…

Monte Carlo methods for polymer chains in two - dimensional geometries (polymers at surfaces and interfaces)

1993

Coarse-grained models of polymers at interfaces can be defined such that their treatment by Monte Carlo simulation is most convenient and efficient for the problem at hand. This simulation strategy is briefly illustrated with three examples: (1) The orientational ordering of rigid rod-like polymers grafted to a surface, where “table methods” can be used, applying a fine discretization of the angles describing rod orientation. (2) Surface enrichment of one species in a polymer blend is treated by a semi-grand-canonical technique. (3) The number of configurations and structure of a star polymer attached with its center to a wall is studied by a “growth technique” generalizing simple sampling …

Semidilute and Concentrated Polymer Solutions near Attractive Walls:  Dynamic Monte Carlo Simulation of Density and Pressure Profiles of a Coarse-Gra…

1997

Using a bead−spring model of flexible polymer chains, we study polymer adsorption from solutions onto attractive planar walls, varying both the strength of the adsorption potential e and the concentration of the solution over a wide range. Treating the case of good solvents, the profiles of density and pressure are computed and it is shown that thermal equilibrium between the adsorbed layer and the bulk solution is obtained. The case of a wall with purely repulsive potential under otherwise identical conditions is treated for comparison. It is shown that for the strongly adsorbing wall there is a pronounced layering, while a layered structure at the repulsive wall occurs only for high conce…

Nonlocal van der Waals Approach Merged with Double-Hybrid Density Functionals: Toward the Accurate Treatment of Noncovalent Interactions

2015

Noncovalent interactions drive the self-assembly of weakly interacting molecular systems to form supramolecular aggregates, which play a major role in nanotechnology and biochemistry. In this work, we present a thorough assessment of the performance of different double-hybrid density functionals (PBE0-DH-NL, revPBE0-DH-NL, B2PLYP-NL, and TPSS0-DH-NL), as well as their parent hybrid and (meta)GGA functionals, in combination with the most modern version of the nonlocal (NL) van der Waals correction. It is shown that this nonlocal correction can be successfully coupled with double-hybrid density functionals thanks to the short-range attenuation parameter b, which has been optimized against ref…

The Nonlocal Correlation Density Functional VV10

2015

Abstract In this chapter, we review the most relevant attempts to merge the Vydrov and van Voorhis nonlocal density-dependent functional kernel (VV10) with modern density functionals to accurately describe van der Waals interactions with a reasonable computational cost. The chapter is organized by providing first an introduction of the relevance of van der Waals interactions and the difficulties of common density functionals to describe these forces. Second, the historical developments that eventually give rise to the most modern formulation of the nonlocal density functional VV10 are briefly addressed. Then, an overview of its technical formulation, adjustable parameters, and implementatio…

Comparison between the Kummer's transformation and Ewald method for the evaluation of the parallel plate Green's functions

2006

In this paper, we present a convergence and efficiency study of two different acceleration techniques for the evaluation of the parallel plate Green's functions. The first technique is based on the extraction of the asymptotic terms of the spectral representation of the parallel plate Green's functions by applying the Kummer's transformation. The second technique is a straightforward reformulation of the 2-D Green's functions for 1-D periodic structures to the parallel plate case. The PPW Green's functions calculated by the two methods have been successfully applied to the analysis of a practical inductive microwave filter containing metallic and dielectric posts. The filter analysis techni…

Nano‐Powdered Calcium Carbonate Reference Materials: Significant Progress for Microanalysis?

2019

δ18O values of coexisting brachiopods and fish: Temperature differences and estimates of paleo–water depths

1998

To estimate vertical thermal gradients and paleo–water depths to marine platforms we present a new method based on the difference between δ 18 O values of contemporaneous brachiopod carbonate and fish phosphate. Present-day marine fauna of well-known ecology from the surface to the sea floor record isotopic temperatures that agree with measured temperatures. We predict distributions of isotopic data that result from sampling strategy, basin morphology, and fauna ecology and discuss limitations. Application of the method to the Jurassic Paris-London basin gives vertical thermal variations of up to 14 °C associated with depths varying from a few meters to 170 ± 30 m. The estimated depths are …