相关论文: Phase Separation in Peptide Aggregation Processes …
By means of the principle of minimal sensitivity we generalize the microcanonical inflection-point analysis method by probing derivatives of the microcanonical entropy for signals of transitions in complex systems. A strategy of…
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…
A coarse-grained model for solutions of polymers in supercritical fluids is introduced and applied to the system of hexadecane and carbon dioxide as a representative example. Fitting parameters of the model to the gas-liquid critical point…
Protein folding cooperativity is defined by the nature of the finite-size thermodynamic transition exhibited upon folding: two-state transitions show a free energy barrier between the folded and unfolded ensembles, while downhill folding is…
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…
By combining different ideas, a general and efficient protocol to deal with discontinuous phase transitions at low temperatures is proposed. For small $T$'s, it is possible to derive a generic analytic expression for appropriate order…
Using numerical and analytical methods implemented for different models we conduct a systematic study of thermodynamic properties of pairing correlation in mesoscopic nuclear systems. Various quantities are calculated and analyzed using the…
We test the effectiveness of the multicanonical algorithm for the tertiary structure prediction of peptides and proteins. As a simple example we study Met-enkephalin. The lowest-energy conformation obtained agrees with that determined by…
Characteristic signatures of statistical Coulomb fragmentation of highly excited nuclear systems were analyzed. It was found that in some important aspects, they coincide with perceived signatures of phase transitions in confined…
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…
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…
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 discuss the hierarchy of subphase transitions in first-order-like nucleation processes for an exemplified aggregation transition of heteropolymers. We perform an analysis of the microcanonical entropy, i.e., the density of states is…
The microcanonical ensemble is in important physical situations different from the canonical one even in the thermodynamic limit. In contrast to the canonical ensemble it does not suppress spatially inhomogeneous configurations like phase…
We present a non-isothermal mesoscopic model for investigation of the phase transition dynamics of thermoresponsive polymers. Since this model conserves energy in the simulations, it is able to correctly capture not only the transient…
We have performed parallel tempering Monte Carlo simulations using a simple continuum heteropolymer model for proteins. All ten heteropolymer sequences which we have studied have shown first-order transitions at low temperature to ordered…
Deciphering the links between amino acid sequence and amyloid fibril formation is key for understanding protein misfolding diseases. Here we use Monte Carlo simulations to study aggregation of short peptides in a coarse-grained model with…
We investigate the thermodynamical content of a cellular model which describes nuclear fragmentation as a process taking place in an excited disordered system. The model which reproduces very well the size distribution of fragments does not…
The conformational behavior of a coarse-grained finite polymer chain near an attractive spherical surface was investigated by means of multicanonical Monte Carlo computer simulations. In a detailed analysis of canonical equilibrium data…
A microcanonical first order transition, connecting a clustered to a homogeneous phase, is studied from both the thermodynamic and dynamical point of view for a N-body Hamiltonian system with infinite-range couplings. In the microcanonical…