Related papers: Secondary-Structure Phase Formation for Semifelxib…
Aggregation transitions in disordered mesoscopic systems play an important role in several areas of knowledge, from materials science to biology. The lack of a thermodynamic limit in systems that are intrinsically finite makes the…
The microcanonical analysis is shown to be a powerful tool to characterize the protein folding transition and to neatly distinguish between good and bad folders. An off-lattice model with parameter chosen to represent polymers of these two…
Systems with long range interactions in general are not additive, which can lead to an inequivalence of the microcanonical and canonical ensembles. The microcanonical ensemble may show richer behavior than the canonical one, including…
We propose the use of microcanonical analyses for numerical studies of peptide aggregation transitions. Performing multicanonical Monte Carlo simulations of a simple hydrophobic-polar continuum model for interacting heteropolymers of finite…
The identification and classification of transitions in topological and microstructural regimes in pattern-forming processes are critical for understanding and fabricating microstructurally precise novel materials in many application…
Within the micro-canonical ensemble phase transitions of first order can be identified without invoking the thermodynamic limit. We show for the liquid-gas transition of sodium, potassium, and iron at normal pressure that the transition…
In detailed microcanonical analyses of densities of states obtained by extensive multicanonical Monte Carlo computer simulations, we investigate the caloric properties of conformational transitions adsorbing polymers experience near…
We propose and study a model for the equilibrium statistical mechanics of a pressurised semiflexible polymer ring. The Hamiltonian has a term which couples to the algebraic area of the ring and a term which accounts for bending…
Nuclear matter at finite temperature and barion density exhibits several phase transitions that could happen at the early stages of the Universe evolution and could be realized in heavy-ion or hadron-hadron collisions. Microscopic…
Generalized-ensemble simulations enable the study of complex adsorption scenarios of a coarse-grained model polymer near an attractive nanostring, representing an ultrathin nanowire. We perform canonical and microcanonical statistical…
Phase transitions of first and second order can easily be distinguished in small systems in the microcanonical ensemble. Configurations of phase coexistence, which are suppressed in the canonical formulation, carry important information…
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…
Microcanonical thermodynamics (MT) is analysed for phase transitions of first and second order in finite systems. The transiton temperature, the latent heat and the surface tension of first order transitions can easily be determined by MT…
We use a semi-supervised, neural-network based machine learning technique, the confusion method, to investigate structural transitions in magnetic polymers, which we model as chains of magnetic colloidal nanoparticles characterized by…
The statistical mechanics of heteropolymer structure formation is studied in the context of RNA secondary structures. A designed RNA sequence biased energetically towards a particular native structure (a hairpin) is used to study the…
In a previous work a model was proposed for the phase transitions of crystals with localized magnetic moments which at low temperature have a "conical" arrangement that at higher T transforms into a more symmetrical structure (depending on…
Phase transitions are conventionally defined by nonanalyticities of thermodynamic potentials in the thermodynamic limit. In this Letter, we show that the singularity is not the definition of criticality but its asymptotic outcome:…
Using a simple analytic approach, we study the universal properties of second-order phase transition in holographic superconductor models. We explore a general model in arbitrary dimensions in which the condensation occurs via the…
We recently proposed a high-pressure and high-temperature P-62m-symmetry polymorph for CaF2 on the basis of ab-initio random structure searching and density-functional theory calculations [Phys. Rev. B 95, 054118 (2017)]. We revisit this…
We introduce a novel coarse-grained bead-spring model for flexible polymers to systematically examine the effects of an adjusted bonded potential on the formation and stability of structural macrostates in a thermal environment. The density…