A major topic in chemical engineering thermodynamics is the calculation of the phase behavior of pure components and mixtures from molecular-based information. The Gibbs ensemble and grand canonical Monte Carlo methods enable the calculation of phase diagrams for fluids composed of complex, realistic potentials. For solid phases and for determination of activity coefficients and solubilities in...

As part of a combined experimental and theoretical study of the thermodynamic properties of perfluoroalkylalkanes (PFAAs), the liquid density of perfluorobutylpentane (F4H5), perfluorobutylhexane (F4H6), and perfluorobutyloctane (F4H8) was measured as a function of temperature from 278.15 to 353.15 K and from atmospheric pressure to 70 MPa. The liquid densities of n-perfluoropentane, n-perfluor...

The phenomenon of negative remanent magnetization (NRM) has been observed experimentally in a number of heterogeneous magnetic systems and has been considered anomalous. The existence of NRM in homogenous magnetic materials is still in debate, mainly due to the lack of compelling support from experimental data and a convincing theoretical explanation for its thermodynamic validation. Here we re...

The low-energy excitation spectrum of HTS cuprates is examined in the light of thermodynamic, transport, quasiparticle and spin properties. Changes in the thermodynamic spectrum associated with the normal-state pseudogap disappear abruptly at a critical doping state, pcrit = 0.19 holes per Cu. Moreover, ARPES data at 100K show that heavily damped quasiparticles (QP) near (π,0) suddenly recover ...

We discuss the matching of the BPS part of the spectrum for (super)membrane, which gives the possibility of getting membrane’s results via string calculations. In the small coupling limit of M–theory the entropy of the system coincides with the standard entropy of type IIB string theory (including the logarithmic correction term). The thermodynamic behavior at large coupling constant is compute...

Recent studies of amorphous solid materials have revealed the possibility that more than one distinct amorphous phase may be formed from the same substance. In analogy with the phenomenon of crystalline polymorphism, this behavior has been termed “amorphous polymorphism”. We review the experimental manifestation of amorphous polymorphism, especially in tetrahedrally coordinated materials such a...

The most general one dimensional reaction-diffusion model with nearest-neighbor interactions that can be solved exactly through empty-interval method has been introduced. Assuming translationally invariant initial conditions, the probability that n consecutive sites are empty, E(n), has been exactly obtained. Here, however, we do not consider reactions changing two empty neighboring sites. In t...

The thermal behavior of palladium nanoclusters of different sizes, in free space and on a graphite surface, was studied using molecular dynamics simulations. The Sutton-Chen many-body potential function was utilized for the metal, and the structured graphite surface was represented by a simple Lennard-Jones model. Changes in thermodynamic and structural properties upon heating and cooling in th...

Molecular recognition by intrinsically disordered proteins (IDPs) plays a central role in many critical cellular processes. Toward achieving detailed mechanistic understanding of IDP-target interactions, here we employ the "Hamiltonian mapping" methodology, which is rooted in the weighted histogram analysis method (WHAM), for the fast and efficient calibration of structure-based models in studi...

The critical behavior of one-dimensional interacting Fermi systems is expected to display universality features, called Luttinger liquid behavior. Critical exponents and certain thermodynamic quantities are expected to be related among each others by model-independent formulas. We establish such relations, the proof of which has represented a challenging mathematical problem, for a general mode...