Search results for "Statistical physics"
showing 10 items of 1402 documents
Comprehensive Strategy for Proton Chemical Shift Prediction: Linear Prediction with Nonlinear Corrections
2014
A fast 3D/4D structure-sensitive procedure was developed and assessed for the chemical shift prediction of protons bonded to sp3carbons, which poses the maybe greatest challenge in the NMR spectral parameter prediction. The LPNC (Linear Prediction with Nonlinear Corrections) approach combines three well-established multivariate methods viz. the principal component regression (PCR), the random forest (RF) algorithm, and the k nearest neighbors (kNN) method. The role of RF is to find nonlinear corrections for the PCR predicted shifts, while kNN is used to take full advantage of similar chemical environments. Two basic molecular models were also compared and discussed: in the MC model the desc…
A comparative molecular dynamics-phase-field modeling approach to brittle fracture
2016
Abstract In this work, a novel comparative method for highly brittle materials such as aragonite crystals is proposed, which provides an efficient and accurate in-sight understanding for multi-scale fracture modeling. In particular, physically-motivated molecular dynamics (MD) simulations are performed to model quasi-static brittle crack propagation on the nano-scale and followingly compared to macroscopic modeling of fracture using the phase-field modeling (PFM) technique. A link between the two modeling schemes is later proposed by deriving PFM parameters from the MD atomistic simulations. Thus, in this combined approach, MD simulations provide a more realistic meaning and physical estima…
A study on the statistical properties of double hoyt fading channels
2009
This paper deals with a study on the statistical properties of narrowband amplify-and-forward relay fading channels for Hoyt multipath propagation environments. We consider the basic radio link topology, where only one fixed relay station is used for the amplification. In this case, the envelope of the signal received over the overall multipath channel is modeled by the so-called double Hoyt fading process. Considering this multipath propagation channel model, analytical expressions for the first and second order statistics are provided. Specifically, the mean value, variance, probability density function (PDF), level-crossing rate (LCR), and average duration of fades (ADF) of double Hoyt p…
Spatial dispersion intensity measure of phase concentration distributions and its applications to quantitative characterization, distinguishing and c…
2008
A method of evaluation of spatial dispersion of structures is presented. A quantitative parameter measuring spatial dispersion is introduced. It is shown that this parameter indeed measures spatial dispersion. A classification of bubble flow structures based on values of this parameter is proposed. An example of application of the method to real flow structures is presented.
Information Decomposition in Bivariate Systems: Theory and Application to Cardiorespiratory Dynamics
2015
In the framework of information dynamics, the temporal evolution of coupled systems can be studied by decomposing the predictive information about an assigned target system into amounts quantifying the information stored inside the system and the information transferred to it. While information storage and transfer are computed through the known self-entropy (SE) and transfer entropy (TE), an alternative decomposition evidences the so-called cross entropy (CE) and conditional SE (cSE), quantifying the cross information and internal information of the target system, respectively. This study presents a thorough evaluation of SE, TE, CE and cSE as quantities related to the causal statistical s…
Bulk and interfacial properties in colloid-polymer mixtures
2005
Large-scale Monte Carlo simulations of a phase-separating colloid-polymer mixture are performed and compared to recent experiments. The approach is based on effective interaction potentials in which the central monomers of self-avoiding polymer chains are used as effective coordinates. By incorporating polymer nonideality together with soft colloid-polymer repulsion, the predicted binodal is in excellent agreement with recent experiments. In addition, the interfacial tension as well as the capillary length are in quantitative agreement with experimental results obtained at a number of points in the phase-coexistence region, without the use of any fit parameters.
Interfaces between coexisting phases of polymer mixtures: Comparison between Monte Carlo simulations and theoretical predictions
1997
Large scale Monte Carlo investigations of the interface between A-rich and B-rich phases of symmetric binary (AB) polymer mixtures are presented, using the bond fluctuation model of flexible chains with NA=NB=N=32 effective monomers. The temperature range studied, 0.144<T/Tc0.759, includes both the strong and the weak segregation limit. Interfacial free energy and interfacial structure are studied, and compared to predictions based on the selfconsistent field theory. Also the broadening of the interfacial width due to capillary waves is considered, and finite size effects due to the confinement of interfaces in thin films of polymer blends are discussed.
Static properties of end-tethered polymers in good solution: A comparison between different models
2004
We present a comparison between results, obtained from different simulation models, for the static properties of end-tethered polymer layers in good solvent. Our analysis includes data from two previous studies--the bond fluctuation model of Wittmer et al. [J. Chem. Phys. 101, 4379 (1994)] and the off-lattice bead-spring model of Grest and Murat [Macromolecules 26, 3108 (1993)]. Additionally, we explore the properties of a similar off-lattice model simulated close to the Theta temperature. We show that the data for the bond fluctuation and the Grest-Murat model can be analyzed in terms of scaling theory because chains are swollen inside the Pincus blob. In the vicinity of the Theta point th…
Dynamics of confined polymer melts: Recent Monte Carlo simulation results
2000
The dynamic behavior of thin polymer films is studied by Monte Carlo simulations of a simplified lattice model. The film geometry is realized by two opposite hard walls whose distance is varied in the simulations. In the films the dynamics is accelerated with respect to the bulk, leading to a decrease of the extrapolated glass transition temperature with decreasing film thickness.
Heterogeneity at the glass transition: a review
1999
Theoretical concepts and experimental evidence of heterogeneity in glass-forming liquids and polymers are reviewed. The main purpose is to provide an introduction to theoretical developments and recent experiments which have led to rapidly increasing knowledge. Realizing that there is no consensus in regard to the various scenarios of the glass transition starting from rather different assumptions we try to give a balanced overview although we also compare and interrelate some of the approaches. The experimental part describes recent nuclear magnetic resonance, dielectric, and optical experiments from which dynamically distinguishable subensembles can be selected thus proving the existence …