Search results for " canon"
showing 10 items of 222 documents
Equation of State for Macromolecules of Variable Flexibility in Good Solvents: A Comparison of Techniques for Monte Carlo Simulations of Lattice Mode…
2007
The osmotic equation of state for the athermal bond fluctuation model on the simple cubic lattice is obtained from extensive Monte Carlo simulations. For short macromolecules (chain length N=20) we study the influence of various choices for the chain stiffness on the equation of state. Three techniques are applied and compared in order to critically assess their efficiency and accuracy: the repulsive wall method, the thermodynamic integration method (which rests on the feasibility of simulations in the grand canonical ensemble), and the recently advocated sedimentation equilibrium method, which records the density profile in an external (e.g. gravitation-like) field and infers, via a local …
Thermal density fluctuations in amorphous polymers as revealed by small angle X-ray diffraction
1973
In the case of equilibrium the mean square relative fluctuations of the thermodynamic parameters vanish asymptotically as the number of degrees of freedom approach infinity. There are various observable effects, however, which are related to local fluctuations of the thermodynamic quantities within small parts of the macroscopic system. In particular the scattering of electromagnetic waves by a one-component, one-phase system is due to thermal density fluctuations within small volumes V of the sample. Considering a grand canonical ensemble the phenomenological theory of local fluctuations (1) for a one component system shows that the fluctuation of the number of particles N in the volume V …
Electrocatalytic thermodynamics and kinetics at constant electrode potentials: The grand canonical ensemble approach
2020
Determination of the origin and magnitude of logarithmic finite-size effects on interfacial tension: Role of interfacial fluctuations and domain brea…
2014
The ensemble-switch method for computing wall excess free energies of condensed matter is extended to estimate the interface free energies between coexisting phases very accurately. By this method, system geometries with linear dimensions $L$ parallel and $L_z$ perpendicular to the interface with various boundary conditions in the canonical or grandcanonical ensemble can be studied. Using two- and three-dimensional Ising models, the nature of the occurring logarithmic finite size corrections is studied. It is found crucial to include interfacial fluctuations due to "domain breathing".
Suspensions of rod-like colloids and a depleting agent under confinement
2008
We present a computer simulation study of suspensions of rod-like colloids and a depletant in confinement to a slit-pore. Mixtures of hard spherocylinders and ideal spheres were studied by means of Monte Carlo simulations in the grand canonical ensemble. By use of finite size scaling analysis we determined the critical behaviour. In order to overcome large barriers in the free energy we applied the successive umbrella sampling method (Virnau and Muller 2004 J. Chem. Phys. 120 10925). We find that, under confinement, the critical point of gas–liquid demixing shifts to higher concentrations of rods and smaller concentrations of spheres due to the formation of an orientationally ordered surfac…
Metastability of Traffic Flow in Zero-Range Model
2007
The development of traffic jams in vehicular flow is an everyday example of the occurence of phase separation in low-dimensional driven systems, a topic which has attracted much recent interest [1–4]. In [5] the existence of phase separation is related to the size-dependence of domain currents and a quantitative criterion is obtained by considering the zero-range process (ZRP) as a generic model for domain dynamics. We use zero-range picture to study the phase separation in traffic flow in the spirit of the probabilistic (master equation) description of transportation [6]. Significantly, we find [7] that prior to condensation studied in previous works [8, 9] the system can exist in a homoge…
Grand canonical ensemble approach to electrochemical thermodynamics, kinetics, and model Hamiltonians
2021
The unique feature of electrochemistry is the ability to control reaction thermodynamics and kinetics by the application of electrode potential. Recently, theoretical methods and computational approaches within the grand canonical ensemble (GCE) have enabled to explicitly include and control the electrode potential in first principles calculations. In this review, recent advances and future promises of GCE density functional theory and rate theory are discussed. Particular focus is devoted to considering how the GCE methods either by themselves or combined with model Hamiltonians can be used to address intricate phenomena such as solvent/electrolyte effects and nuclear quantum effects to pr…
Dertonen Beatificationis, & Canonizationis san. mem. Pij Papae V
Primo Levi nelle antologie
2021
Primo Levi è ormai nel canone internazionale degli scrittori, tuttavia la sua produzione letteraria è ancora prevalentemente (ma non del tutto) considerata nella sua veste testimoniale. A cento anni dalla nascita dello scrittore, si indaga la ricezione delle opere leviane nella manualistica scolastica attraverso l’esame di alcuni testi per le scuole superiori pubblicati dal Duemila a oggi. Si ragiona sul tipo di brani antologizzati e sulle opere riportate con più frequenza. Nella proposta antologica dei manuali scolastici si colgono le metamorfosi subite dall’immagine dello scrittore.
La separazione coniugale in Diritto Canonico,Profili processuali
2004
L'esordio di una normativa specifica sul processo canonico di separazione coniugale, prevista per la prima volta dal nuovo c.i.c., ha destato un moderato interesse da parte della dottrina. Intento principale del presente lavoro è pertanto quello di contribuire alla riflessione in materia facendo emergere le aperture al nuovo che connotano, sotto il profilo dogmatico oltre che pratico, la vigente disciplina sul processo di separazione e che non hanno alcuna relazione immediata con le norme del codex del 1917 o con il diritto ad esso anteriore; ma anche, così facendo, di porre in evidenza gli elementi di contiguità con tali fonti e nelle quali è possibile cogliere i precedenti e la ratio ispi…