Search results for "canonical"
showing 10 items of 221 documents
A New Monte Carlo Method for the Titration of Molecules and Minerals
2007
The charge state of molecules and solid/liquid interfaces is of paramount importance in the understanding of the reactivity and the physico-chemical properties of many systems. In this work, we porpose a new Monte Carlo method in the grand canonical ensemble using the primitive model, which allows us to simulate the titration behavior of macromolecules or solids at constant pH. The method is applied to the charging process of colloidal silica particles dispersed in a sodium salt solution for various concentrations and calcium silicate hydrate nano-particles in a calcium hydroxide solution. An excellent agreement is found between the experimental and simulated results.
From where do quantum groups come?
1993
The phase space realizations of quantum groups are discussed using *-products. We show that on phase space, quantum groups appear necessarily as two-parameter deformation structures, one parameter (v) being concerned with the quantization in phase space, the other (η) expressing the quantum groups as “deformation” of their Lie counterparts. Introducing a strong invariance condition, we show the uniqueness of the η-deformation. This suggests that the strong invariance condition is a possible origin of the quantum groups.
Construction of pseudo-bosons systems
2010
In a recent paper we have considered an explicit model of a PT-symmetric system based on a modification of the canonical commutation relation. We have introduced the so-called {\em pseudo-bosons}, and the role of Riesz bases in this context has been analyzed in detail. In this paper we consider a general construction of pseudo-bosons based on an explicit {coordinate-representation}, extending what is usually done in ordinary supersymmetric quantum mechanics. We also discuss an example arising from a linear modification of standard creation and annihilation operators, and we analyze its connection with coherent states.
Phase transitions and quantum effects in adsorbed monolayers
1996
Phase transitions in absorbed (two-dimensional) fluids and in absorbed layers of linear molecules are studied with a combination of path integral Monte Carlo (PIMC), Gibbs ensemble Monte Carlo (GEMC), and finite size scaling techniques. For a classical (nonadditive) hard-disk fluid the “critical” nonadditivities, where the entropy-driven phase separations set in, are presented. For a fluid with internal quantum states the gas-liquid coexistence region, tricritical, and triple points can be determined, and a comparison with density functional (DFT) results shows good agreement for the freezing densities. LinearN 2 molecules adsorbed on graphite (in the √3 × √3 structure) show a transition fr…
Coadsorption of NRR and HER Intermediates Determines the Performance of Ru-N4 toward Electrocatalytic N2 Reduction
2021
Efficiency of the electrochemical N2 reduction reaction (NRR) to ammonia is seriously limited by the competing hydrogen evolution reaction (HER) but our current atomic-scale insight on the factors controlling HER/NRR competition are unknown. Herein we unveil the elementary mechanism, thermodynamics, and kinetics determining the HER/NRR selectivity on the state-of-the-art NRR electrocatalyst, Ru-N4 using constant potential density functional theory calculations (DFT). The calculations show that NRR and HER intermediates coadsorb on the catalyst where HER is greatly suppressed by the NRR intermediates. The first reaction step leading to either *NNH or *H determines the selectivity towards NRR…
Deontology of Compound Actions
2018
This paper, being a companion to the book [2] elaborates the deontology of sequential and compound actions based on relational models and formal constructs borrowed from formal linguistics. The semantic constructions presented in this paper emulate to some extent the content of [3] but are more involved. Although the present work should be regarded as a sequel of [3] it is self-contained and may be read independently. The issue of permission and obligation of actions is presented in the form of a logical system . This system is semantically defined by providing its intended models in which the role of actions of various types (atomic, sequential and compound ones) is accentuated. Since the…
Perturbative quantum field theory
2000
pQFT In this chapter we repeat the main steps towards a derivation of the Feynman rules, following the well-known path of canonical quantization. This is standard material, and readers who are not acquainted with such topics are referred to [Bjorken and Drell 1965, Bogoliubov and Shirkov 1980, Itzykson and Zuber 1980, Kaku 1993, Weinberg 1995, Peskin and Schroeder 1995, Teller 1997]. We hope that the short summary given here, similar to that in [Kreimer 1997a], is helpful for readers who want to refresh their memory. Having introduced Feynman rules, we next introduce Schwinger–Dyson equations as a motivation for the introduction of Z -factors. We remark on dimensional regularization and giv…
Construction and Implementation of LR(1) Parsers
1990
This chapter is devoted to the practical issues involved in the construction and use of deterministic LR(1) parsers. We shall show how the practical versions of LR (1) parsers, most notably the LALR (1) parsers, can be constructed efficiently, and we shall present methods for encoding LR(1) parsers as efficient RAM programs. Two versions of RAM program implementation are considered: in the first implementation the parsing program is table-driven, that is, the rules of the parser are encoded in a two-dimensional array which is simulated by a program body; in the other implementation the tabular information is further transformed into a set of program statements.
Analysis and assessment of trace element contamination in offshore sediments of the Augusta Bay (SE Sicily): A multivariate statistical approach base…
2014
Abstract An application of multivariate statistical methods is provided to identify anthropogenic contaminants and lithogenic elements in offshore sediments collected near the heavily industrialized Augusta Bay, Sicily. An exploratory statistical technique, based on canonical correlation analysis (CCA) and mixture density estimation approach, is used for distinguishing between natural and anthropogenic contributions of trace elements in the investigated sediments. Following the intensive industrialization of Augusta area, marine sediments reveal the severe impact of local anthropogenic activities for many elements (e.g. As, Cd, Hg, Pb, and Sb), which are considered very dangerous for the en…
The action of the unitary group associated with a quadratic extension of fields
1999
Given a quadratic extension L/k of fields of characteristic different from 2 and a unitary space (V, f) of finite dimension over L, we give a representation, as simple as possible, of the form which f induces by restriction on a k-substructure of V. This, in turn, allows one to study the orbits of the unitary group U(V, f) in the set of k-substructures of V of a given dimension.