Search results for " canonical"

Non-Canonical WNT Signaling Regulates TGF-²1-Induced Extracellular Matrix Production By Airway Smooth Muscle Cells

2012

Exact quantum algorithms have advantage for almost all Boolean functions

2014

It has been proved that almost all $n$-bit Boolean functions have exact classical query complexity $n$. However, the situation seemed to be very different when we deal with exact quantum query complexity. In this paper, we prove that almost all $n$-bit Boolean functions can be computed by an exact quantum algorithm with less than $n$ queries. More exactly, we prove that ${AND}_n$ is the only $n$-bit Boolean function, up to isomorphism, that requires $n$ queries.

L'azione del gruppo simplettico associata ad un'estensione quadratica di campi

2000

Given a quadratic extension L/K of fields and a regular alternating space (V; f) of finite dimension over L, we classify K-subspaces of V which do not split into the orthogonal sum of two proper K-subspaces. This allows one to determine the orbits of the group Sp_L(V; f) in the set of K-subspaces of V.

Unitary groups acting on hyperbolic substructures

2005

Given a quadratic extension L/K of fields and a regular l-Hermitian space (V,h) of finite dimension over L, we study the orbits of the group of isometries of (V,h) in the set of hyperbolic K-substructures of V.

Phase behaviour of heteronuclear dimers in three-dimensional systems—a Monte Carlo study

2008

Monte Carlo simulation in the grand canonical ensemble, the histogram reweighting technique and finite size scaling are used to study the phase behaviour of dimers in three-dimensional systems. A single molecule is composed of two segments A and B, and the bond between them cannot be broken. The phase diagrams have been estimated for a set of model systems. Different structures formed by heteronuclear dimers have been found. The results show a great variety of vapour–liquid coexistence behaviour depending on the strength of the interactions between segments.

From determination of the fugacity coefficients to estimation of hydrogen storage capacity: A convenient theoretical method

2015

Abstract The equation of state (EOS) from virial expansion (VE) is used in this work to pave the way for determining the fugacity coefficients of the hydrogen fluid at arbitrary temperature and pressure. The fugacity coefficients from our VE method have more physical meanings than the empirical values. In this way, the hydrogen storage capacity of a novel material model can be estimated by using few density functional theory (DFT) calculations with the aid of a continuum model. The efficient continuum model can provide a more accurate estimation of the hydrogen storage capacity than the pure DFT calculations. Furthermore, the expensive grand canonical ensemble (μNT) simulations combining wi…

A Grand Canonical Monte Carlo Study of the N2, CO, and Mixed N2–CO Clathrate Hydrates

2018

In this paper we report the use of Grand Canonical Monte Carlo (GCMC) simulations to characterize the competitive trapping of CO and N2 molecules into clathrates, for various gas compositions in the temperature range from 50 to 150 K. The simulations evidence a preferential trapping of CO with respect to N2. This leads to the formation of clathrates that are preferentially filled with CO at equilibrium, irrespective of the composition of the gas phase, the fugacity, and the temperature. Moreover, the results of the simulations show that the small cages of the clathrate structure are always filled first, independent of either the guest structure or the temperature. This issue has been associ…

Interfacial tension of the isotropic-nematic interface in suspensions of soft spherocylinders.

2005

The isotropic to nematic transition in a system of soft spherocylinders is studied by means of grand canonical Monte Carlo simulations. The probability distribution of the particle density is used to determine the coexistence density of the isotropic and the nematic phases. The distributions are also used to compute the interfacial tension of the isotropic--nematic interface, including an analysis of finite size effects. Our results confirm that the Onsager limit is not recovered until for very large elongation, exceeding at least L/D=40, with L the spherocylinder length and D the diameter. For smaller elongation, we find that the interfacial tension increases with increasing L/D, in agreem…

Wetting of a short chain liquid on a brush: First-order and critical wetting transitions

2001

We investigate the wetting behaviour of short chains on a surface covered with a brush of end-grafted chains of the same architecture by a combination of self-consistent field calculations and liquid-state theory. The surface interacts with the monomers via (non-retarded) van der Waals interactions of strength A. At low grafting densities, we find first-order wetting transitions. The value of the effective Hamaker constant Awet > 0, at which the transition occurs, decreases and the strength of the first-order transition becomes weaker as we increase the grafting density. In an intermediate range of grafting densities, we encounter second-order wetting transitions at a vanishing Hamaker cons…

Depletion induced isotropic-isotropic phase separation in suspensions of rod-like colloids

2007

When non-adsorbing polymers are added to an isotropic suspension of rod-like colloids, the colloids effectively attract each other via depletion forces. We performed Monte Carlo simulations to study the phase diagram of such rod-polymer mixture. The colloidal rods were modeled as hard spherocylinders; the polymers were described as spheres of the same diameter as the rods. The polymers may overlap with no energy cost, while the overlap of polymers and rods is forbidden. Large amounts of depletant cause phase separation of the mixture. We estimated the phase boundaries of isotropic-isotropic coexistence both in the bulk and in confinement. To determine the phase boundaries we applied the gra…