Search results for "entropy"
showing 10 items of 496 documents
The use of maximum entropy statistics combined with simulation methods to determine the structure of 4-dimethylamino-3-cyanobiphenyl
1997
Abstract 4-dimethylamino-3-cyanobiphenyl (4-DMA-3-CB) was characterised with respect to non-linear optical (NLO) properties in the gas phase and in the crystal. The crystal structure was solved from a series of electron diffraction patterns using both molecular modelling and ab initio maximum entropy techniques combined with log-likelihood evaluation. The agreement between the two methods is excellent and the structure evaluation permits an analysis of the major components of the hyperpolarisability tensor in the crystal framework.
A numerical study of postshock oscillations in slowly moving shock waves
2003
Abstract Godunov-type methods and other shock capturing schemes can display pathological behavior in certain flow situations. This paper discusses the numerical anomaly associated to slowly moving shocks. We present a series of numerical experiments that illustrate the formation and propagation of this pathology, and allows us to establish some conclusions and question some previous conjectures for the source of the numerical noise. A simple diagnosis on an explicit Steger-Warming scheme shows that some intermediate states in the first time steps deviate from the true direction and contaminate the flow structure. A remedy is presented in the form of a new flux split method with an entropy i…
Astrophysical conditions for an r-process in the high-entropy wind scenario of type II supernovae
2005
Within a full dynamical parameter study including freezeout effects, we have determined the astrophysical conditions for an r-process in the so-called ``neutrino-wind`` scenario of core-collapse type II supernovae (SNII). We have started our calculations after the total photo disintegration of the matter above the nascent neutron star at 9 (.) 101 Kelvin with protons and neutrons. We have used the charged-particle network of Thielemann and the r-process code of Freiburghaus, combined with the NON-SMOKER neutron-capture rates of Rauscher, nuclear masses from the ETFS1-Q mass model and recent experimental and theoretical gross beta-decay properties. Using the three parameters V-exp (expansion…
Apparent remote synchronization of amplitudes: A demodulation and interference effect
2018
A form of "remote synchronization" was recently described, wherein amplitude fluctuations across a ring of non-identical, non-linear electronic oscillators become entrained into spatially-structured patterns. According to linear models and mutual information, synchronization and causality dip at a certain distance, then recover before eventually fading. Here, the underlying mechanism is finally elucidated through novel experiments and simulations. The system non-linearity is found to have a dual role: it supports chaotic dynamics, and it enables the energy exchange between the lower and higher sidebands of a predominant frequency. This frequency acts as carrier signal in an arrangement rese…
Thermodynamics based on the principle of least abbreviated action: Entropy production in a network of coupled oscillators
2006
We present some novel thermodynamic ideas based on the Maupertuis principle. By considering Hamiltonians written in terms of appropriate action-angle variables we show that thermal states can be characterized by the action variables and by their evolution in time when the system is nonintegrable. We propose dynamical definitions for the equilibrium temperature and entropy as well as an expression for the nonequilibrium entropy valid for isolated systems with many degrees of freedom. This entropy is shown to increase in the relaxation to equilibrium of macroscopic systems with short-range interactions, which constitutes a dynamical justification of the Second Law of Thermodynamics. Several e…
Logarithmic finite-size effects on interfacial free energies: Phenomenological theory and Monte Carlo studies
2014
The computation of interfacial free energies between coexisting phases (e.g.~saturated vapor and liquid) by computer simulation methods is still a challenging problem due to the difficulty of an atomistic identification of an interface, and due to interfacial fluctuations on all length scales. The approach to estimate the interfacial tension from the free energy excess of a system with interfaces relative to corresponding single-phase systems does not suffer from the first problem but still suffers from the latter. Considering $d$-dimensional systems with interfacial area $L^{d-1}$ and linear dimension $L_z$ in the direction perpendicular to the interface, it is argued that the interfacial …
Correct thermodynamic forces in Tsallis Thermodynamics: connection with Hill Nanothermodynamics
2005
The equivalence between Tsallis Thermodynamics and Hill Nanothermodynamics is established. The correct thermodynamic forces in Tsallis thermodynamics are pointed out. Through this connection we also find a general expression for the entropic index $q$ which we illustrate with two physical examples, allowing in both cases to relate $q$ to the underlying dynamics of the Hamiltonian systems.
Universal probes for antiferromagnetic correlations and entropy in cold fermions on optical lattices
2012
We determine antiferromagnetic (AF) signatures in the half-filled Hubbard model at strong coupling on a cubic lattice and in lower dimensions. Upon cooling, the transition from the charge-excitation regime to the AF Heisenberg regime is signaled by a universal minimum of the double occupancy at entropy s=S/(N k_B)=s*=ln(2) per particle and a linear increase of the next-nearest neighbor (NNN) spin correlation function for s<s*. This crossover, driven by a gain in kinetic exchange energy, appears as the essential AF physics relevant for current cold-atom experiments. The onset of long-range AF order (at low s on cubic lattices) is hardly visible in nearest-neighbor spin correlations versus s,…
Emery vs. Hubbard model for cuprate superconductors: A composite operator method study
2013
Within the Composite Operator Method (COM), we report the solution of the Emery model (also known as p-d or three band model), which is relevant for the cuprate high-Tc superconduc- tors. We also discuss the relevance of the often-neglected direct oxygen-oxygen hopping for a more accurate, sometimes unique, description of this class of materials. The benchmark of the solution is performed by comparing our results with the available quantum Monte Carlo ones. Both single- particle and thermodynamic properties of the model are studied in detail. Our solution features a metal-insulator transition at half filling. The resulting metal-insulator phase diagram agrees qual- itatively very well with …