Related papers: Microcanonical Analyses of Peptide Aggregation Pro…
We demonstrate that the multicanonical approach is not restricted to Monte Carlo simulations, but can also be applied to simulation techniques such as molecular dynamics, Langevin, and hybrid Monte Carlo algorithms. The effectiveness of the…
The development of reliable methods for estimating microcanonical averages constitutes an important issue in statistical mechanics. One possibility consists of calculating a given microcanonical quantity by means of typical relations in the…
Canonical analysis has long been the primary analysis method for studies of phase transitions. However, this approach is not sensitive enough if transition signals are too close in temperature space. The recently introduced generalized…
The formation of fibrillar aggregates seems to be a common characteristic of polypeptide chains, although the observation of these aggregates may depend on appropriate experimental conditions. Partially folded intermediates seem to have an…
We study the problem of ensemble equivalence in spin systems with short-range interactions under the existence of a first-order phase transition. The spherical model with nonlinear nearest-neighbour interactions is solved exactly both for…
Ensemble inequivalence has been observed in several systems. In particular it has been recently shown that negative specific heat can arise in the microcanonical ensemble in the thermodynamic limit for systems with long-range interactions.…
Thermodynamics allows the application of Statistical Mechanics to finite and even small systems. As surface effects cannot be scaled away, one has to be careful with the standard arguments of splitting a system into two or bringing two…
The thermodynamics of the discrete nonlinear Schr\"odinger equation in the vicinity of infinite temperature is explicitly solved in the microcanonical ensemble by means of large-deviation techniques. A first-order phase transition between a…
Here we first develop the thermodynamics of microcanonical phase transitions of first and second order in systems which are thermodynamically stable in the sense of van Hove. We show how both kinds of phase transitions can unambiguously be…
In the general case of a many-body Hamiltonian system, described by an autonomous Hamiltonian $H$, and with $K\geq 0$ independent conserved quantities, we derive the microcanonical thermodynamics. By a simple approach, based on the…
In his pioneering work on negative specific heat, Walter Thirring in\-tro\-duced a model that is solvable in the microcanonical ensemble. Here, we give a complete description of the phase-diagram of this model in both the microcanonical and…
We have performed multicanonical simulations of hydrophobic-hydrophilic heteropolymers with two simple effective, coarse-grained off-lattice models to study the influence of specific interactions in the models on conformational transitions…
A framework is presented for carrying out simulations of equilibrium systems in the microcanonical ensemble using annealing in an energy ceiling. The framework encompasses an equilibrium version of simulated annealing, population annealing…
Microcanonical Thermodynamics allows the application of Statistical Mechanics on one hand to closed finite and even small systems and on the other to the largest,self-gravitating ones. However, one has to reconsider the fundamental…
We develop a geometric theory of phase transitions (PTs) for Hamiltonian systems in the microcanonical ensemble. This theory allows to reformulate Bachmann's classification of PTs for finite-size systems in terms of geometric properties of…
We discuss general thermodynamic properties of molecular structure formation processes like protein folding by means of simplified, coarse-grained models. The conformational transitions accompanying these processes exhibit similarities to…
The anisotropic quantum Heisenberg model with Curie-Weiss-type interactions is studied analytically in several variants of the microcanonical ensemble. (Non)equivalence of microcanonical and canonical ensembles is investigated by studying…
We study the thermodynamics and kinetics of folding for a small peptide. Our data rely on Monte Carlo simulations where the interactions among all atoms are taken into account. Monte Carlo kinetics is used to study folding of the peptide at…
We compare the thermodynamic behavior of a finite single nongrafted polymer near an attractive substrate with that of a polymer grafted to that substrate. After we recently found first-order-like signatures in the microcanonical entropy at…
Mean-field models, while they can be cast into an {\it extensive} thermodynamic formalism, are inherently {\it non additive}. This is the basic feature which leads to {\it ensemble inequivalence} in these models. In this paper we study the…