Search results for "canonical"

Grand-canonical approach to density functional theory of electrocatalytic systems: Thermodynamics of solid-liquid interfaces at constant ion and elec…

2018

Properties of solid-liquid interfaces are of immense importance for electrocatalytic and electrochemical systems, but modeling such interfaces at the atomic level presents a serious challenge and approaches beyond standard methodologies are needed. An atomistic computational scheme needs to treat at least part of the system quantum mechanically to describe adsorption and reactions, while the entire system is in thermal equilibrium. The experimentally relevant macroscopic control variables are temperature, electrode potential, and the choice of the solvent and ions, and these need to be explicitly included in the computational model as well; this calls for a thermodynamic ensemble with fixed…

Numerical Evidences of Polarization Switching in PMN Type Relaxor Ferroelectrics

2011

We present a conceptual and computational framework for chemically ordered Pb(Mg 1/3 Nb 2/3 O 3) (PMN) type supercells violating disorder of the host lattice. The effective Hamiltonian is specified by invariance under permutations of supercells and by the dipole-dipole interaction supporting both local nonzero and zero mean polarization of the structure. Statistics treated in canonical ensemble within the mean field approach reveals emergence of polar nanoregions as supported by interplay between the (random) initial state polarization of supercells and their interactions increased at cooling.

Exploratory multiblock data: do they lead to the same results?

2022

Sensory analysis of Burgundy Pinot noir wines: A comparison of orthonasal and retronasal profiling

1999

Thirty Burgundy Pinot noir wines were evaluated by quantitative descriptive profile by nose (BN) and by mouth (BM) separately, by a trained panel composed of 12 judges. A specific vocabulary of 20 terms was developed. Sensory results were analyzed and compared by univariate and multivariate statistical techniques. Principal component analyses of the mean ratings BN and BM were fairly comparable regarding correlation among variables and the position of the wines. However, five sensory characteristics seem to be more intensely perceived BM, against 6 BN. Panel discrimination of the wines and panel repeatability in the measure were found to be slightly better BN than BM. A further canonical di…

Oligomeric State and Holding Activity of Hsp60

2023

Similar to its bacterial homolog GroEL, Hsp60 in oligomeric conformation is known to work as a folding machine, with the assistance of co-chaperonin Hsp10 and ATP. However, recent results have evidenced that Hsp60 can stabilize aggregation-prone molecules in the absence of Hsp10 and ATP by a different, “holding-like” mechanism. Here, we investigated the relationship between the oligomeric conformation of Hsp60 and its ability to inhibit fibrillization of the Ab40 peptide. The monomeric or tetradecameric form of the protein was isolated, and its effect on beta-amyloid aggregation was separately tested. The structural stability of the two forms of Hsp60 was also investigated using differentia…

Integration of distributed healthcare records: publishing legacy data as XML documents compliant with CEN/TC251 ENV13606

2003

To support co-operative work among health professionals and institutions it is necessary to share healthcare information about patients in a meaningful way. But, nowadays, in most hospitals health data are distributed across several information systems whose interconnection is difficult to achieve, this leads to the so-called islands of information. This paper briefly describes the architecture, design and implementation of the PANGEA system. PANGEA allows healthcare professionals to access patient information stored in heterogeneous autonomous information systems through a set of formal aggregates of health data based on the European pre-standard of Healthcare Record Architecture ENV13606 …

On the calculation of derived variables in the analysis of multivariate responses

1992

AbstractThe multivariate regression of a p × 1 vector Y of random variables on a q × 1 vector X of explanatory variables is considered. It is assumed that linear transformations of the components of Y can be the basis for useful interpretation whereas the components of X have strong individual identity. When p ≥ q a transformation is found to a new q × 1 vector of responses Y∗ such that in the multiple regression of, say, Y1∗ on X, only the coefficient of X1 is nonzero, i.e. such that Y1∗ is conditionally independent of X2, …, Xq, given X1. Some associated inferential procedures are sketched. An illustrative example is described in which the resulting transformation has aided interpretation.

Generalization of Linked Canonical Polyadic Tensor Decomposition for Group Analysis

2019

Real-world data are often linked with each other since they share some common characteristics. The mutual linking can be seen as a core driving force of group analysis. This study proposes a generalized linked canonical polyadic tensor decomposition (GLCPTD) model that is well suited to exploiting the linking nature in multi-block tensor analysis. To address GLCPTD model, an efficient algorithm based on hierarchical alternating least squa res (HALS) method is proposed, termed as GLCPTD-HALS algorithm. The proposed algorithm enables the simultaneous extraction of common components, individual components and core tensors from tensor blocks. Simulation experiments of synthetic EEG data analysi…

Crop type and altitude are the main drivers of species composition of arable weed vegetation in Tajikistan

2015

Summary The influence of broad-scale environmental factors on the species composition of segetal weed communities in Tajikistan was investigated. The research was conducted throughout the country, analysing plots of root crops as well as cereals from all phytogeographical regions of Tajikistan, with the exception of the eastern Pamir. The study was based on 440 phytosociological relevees sampled between 2009 and 2013 and analysed using direct and indirect ordinations. A set of environmental variables was obtained for each plot: altitude, mean annual precipitation, mean annual temperature, pH, crop type, longitude, latitude and date of sampling (seasonality). Crop type was the major factor d…

Simulation and theory of fluid demixing and interfacial tension of mixtures of colloids and nonideal polymers.

2005

An extension of the Asakura-Oosawa-Vrij model of hard sphere colloids and non-adsorbing polymers, that takes polymer non-ideality into account through a repulsive stepfunction pair potential between polymers, is studied with grand canonical Monte Carlo simulations and density functional theory. Simulation results validate previous theoretical findings for the shift of the bulk fluid demixing binodal upon increasing strength of polymer-polymer repulsion, promoting the tendency to mix. For increasing strength of the polymer-polymer repulsion, simulation and theory consistently predict the interfacial tension of the free colloidal liquid-gas interface to decrease significantly for fixed colloi…