Search results for "Statistical"

Relations between enabling skills and reading comprehension: a follow-up study of Latvian students from first to second grade.

2004

Sprugevica, I. & Hoien, T. (2004). Relations between enabling skills and reading comprehension: A follow-up study of Latvian students from first to second grade. Scandinavian Journal of Psychology, 45, 115–122. In order to examine the relationships among various phonological skills and reading comprehension, Latvian children were followed from grade 1 to grade 2 and were tested with a battery of phonological, word reading, and reading comprehension tasks. A principal component analysis of the phonological tasks revealed three salient factors: a phonemic awareness factor, a rapid naming factor, and a short-term memory factor. In order to analyze the relationship between various phonological …

Kirkwood-Buff integrals from molecular simulation

2019

The Kirkwood-Buff (KB) theory provides a rigorous framework to predict thermodynamic properties of isotropic liquids from the microscopic structure. Several thermodynamic quantities relate to KB integrals, such as partial molar volumes. KB integrals are expressed as integrals of RDFs over volume but can also be obtained from density fluctuations in the grand-canonical ensemble. Various methods have been proposed to estimate KB integrals from molecular simulation. In this work, we review the available methods to compute KB integrals from molecular simulations of finite systems, and particular attention is paid to finite-size effects. We also review various applications of KB integrals comput…

Electronic transport in molecular junctions : The generalized Kadanoff–Baym ansatz with initial contact and correlations

2021

The generalized Kadanoff-Baym ansatz (GKBA) offers a computationally inexpensive approach to simulate out-of-equilibrium quantum systems within the framework of nonequilibrium Green's functions. For finite systems the limitation of neglecting initial correlations in the conventional GKBA approach has recently been overcome [Phys. Rev. B 98, 115148 (2018)]. However, in the context of quantum transport the contacted nature of the initial state, i.e., a junction connected to bulk leads, requires a further extension of the GKBA approach. In this work, we lay down a GKBA scheme which includes initial correlations in a partition-free setting. In practice, this means that the equilibration of the …

Iron’s Wake: The Performance of Quantum Mechanical-Derived Versus General-Purpose Force Fields Tested on a Luminescent Iron Complex

2020

Recently synthetized iron complexes have achieved long-lived excited states and stabilities which are comparable, or even superior, to their ruthenium analogues, thus representing an eco-friendly and cheaper alternative to those materials based on rare metals. Most of computational tools which could help unravel the origin of this large efficiency rely on ab-initio methods which are not able, however, to capture the nanosecond time scale underlying these photophysical processes and the influence of their realistic environment. Therefore, it exists an urgent need of developing new low-cost, but still accurate enough, computational methodologies capable to deal with the steady-state and trans…

Collective behaviours: from biochemical kinetics to electronic circuits

2013

In this work we aim to highlight a close analogy between cooperative behaviors in chemical kinetics and cybernetics; this is realized by using a common language for their description, that is mean-field statistical mechanics. First, we perform a one-to-one mapping between paradigmatic behaviors in chemical kinetics (i.e., non-cooperative, cooperative, ultra-sensitive, anti-cooperative) and in mean-field statistical mechanics (i.e., paramagnetic, high and low temperature ferromagnetic, anti-ferromagnetic). Interestingly, the statistical mechanics approach allows a unified, broad theory for all scenarios and, in particular, Michaelis-Menten, Hill and Adair equations are consistently recovered…

Modified Gaussian models applied to the description and deconvolution of peaks in chiral liquid chromatography.

2020

Abstract The description of the profiles of chromatographic peaks has been studied extensively, with a large number of proposed mathematical functions. Among them, the accuracy achieved with modified Gaussian models that describe the deviation of an ideal Gaussian peak as a change in the peak variance or standard deviation over time, has been highlighted. These models are, in fact, a family of functions of different complexity with great flexibility to adjust chromatographic peaks over a wide range of asymmetries and shapes. However, an uncontrolled behaviour of the signal may occur outside the region being fitted, forcing the use of different strategies to overcome this problem. In this wo…

Variances as order parameter and complexity measure for random Boolean networks

2005

Several order parameters have been considered to predict and characterize the transition between ordered and disordered phases in random Boolean networks, such as the Hamming distance between replicas or the stable core, which have been successfully used. In this work, we propose a natural and clear new order parameter: the temporal variance. We compute its value analytically and compare it with the results of numerical experiments. Finally, we propose a complexity measure based on the compromise between temporal and spatial variances. This new order parameter and its related complexity measure can be easily applied to other complex systems.

2019

Abstract The aim of this work is to present a formulation to solve the one-dimensional Ising model using the elementary technique of mathematical induction. This formulation is physically clear and leads to the same partition function form as the transfer matrix method, which is a common subject in the introductory courses of statistical mechanics. In this way our formulation is a useful tool to complement the traditional more abstract transfer matrix method. The method can be straightforwardly generalised to other short-range chains, coupled chains and is also computationally friendly. These two approaches provide a more complete understanding of the system, and therefore our work can be o…

A probabilistic approach to radiant field modeling in dense particulate systems

2016

Radiant field distribution is an important modeling issue in many systems of practical interest, such as photo-bioreactors for algae growth and heterogeneous photo-catalytic reactors for water detoxification.In this work, a simple radiant field model suitable for dispersed systems showing particle size distributions, is proposed for both dilute and dense two-phase systems. Its main features are: (i) only physical, independently assessable parameters are involved and (ii) its simplicity allows a closed form solution, which makes it suitable for inclusion in a complete photo-reactor model, where also kinetic and fluid dynamic sub-models play a role. A similar model can be derived by making us…

DISORDERING MECHANISMS OF THE Cu(110) SURFACE

1994

We review recent theoretical work on the various disordering mechanisms of the Cu(110) surface. In these studies the properties of the surface, from the onset of enhanced anharmonicity in surface vibrations up to bulk melting point T M , have been studied using molecular dynamics and lattice-gas Monte Carlo methods with many-body interactions derived from the effective medium theory. Well after the onset of enhanced out-of-plane surface vibrations, clustering of surface defects is found to induce a roughening transition at T≈0.81T M , and surface premelting is found to occur at T≈0.97T M . These results suggest, that these transitions can both appear at Cu(110). The general picture of diso…