相关论文: Can experiments select the configurational compone…
We use computer simulations to probe the thermodynamic and dynamic properties of a glass-former that undergoes an ideal glass-transition because of the presence of randomly pinned particles. We find that even deep in the equilibrium glass…
A model of low-temperature polar liquids is constructed that accounts for configurational heat capacity, entropy, and the effect of a strong electric field on the glass transition. The model is based on Pad{\'e}-truncated perturbation…
Most methods for estimating configurational entropy from molecular simulation data yield upper limits except for harmonic systems where they are exact. Problems arise at diffusive systems and the presence of conformational transitions.…
Glass is an under-cooled liquid that very slowly relaxes towards the equilibrium crystalline state. Its energy balance is ill understood, since it is widely believed that the glassy state cannot be described thermodynamically. However, the…
The thermodynamics of liquids and supercritical fluids is notorious for eluding a general theory, as can be done for crystalline solids on the basis of phonons and crystal symmetry. The extension of solid state notions such as…
A general method is presented for modeling high entropy alloys as ensembles of randomly sampled, ordered configurations on a given lattice. Statistical mechanics is applied post hoc to derive the ensemble properties as a function of…
The van der Waals liquid orthoterphenyl has long been used as a model system in the study of the glass transition. Motivated by mode-coupling theory, extensive experiments have been undertaken to monitor the onset of structural relaxation…
The selection of an equilibrium state by maximising the entropy of a system, subject to certain constraints, is often powerfully motivated as an exercise in logical inference, a procedure where conclusions are reached on the basis of…
We study the slow dynamics of salol by varying both temperature and pressure using photon correlation spectroscopy and pressure-volume-temperature measurements, and compare the behavior of the structural relaxation time with equations…
Entropy is one of the key thermodynamic variables reflecting changes in the state of matter. Unlike other thermodynamic variables, it is well-defined also for nonequilibrium steady states through its relation to information. Applying this…
A popular Adam--Gibbs scenario has suggested that the excess entropy of glass and liquid over crystal dominates the dynamical arrest at the glass transition with exclusive contribution from configurational entropy over vibrational entropy.…
We use computer simulations to investigate the static properties of a simple glass-forming fluid in which the positions of a finite fraction of the particles has been frozen in. By probing the equilibrium distribution of the overlap between…
The dynamic structure factor of glassy and liquid glycerol has been measured by inelastic X-ray scattering in the exchanged momentum ($Q$) region $Q$=2$\div$23 nm$^{-1}$ and in the temperature range 80$\div$570 K. Beside the propagating…
Due to their aperiodic nature, quasicrystals are one of the least understood phases in statistical physics. One significant complication they present in comparison to their periodic counterparts is the fact that any quasicrystal can be…
We explored the composition dependence of a rather comprehensive set of properties of liquid water-ethanol mixtures by using the isobaric-isothermal molecular dynamics computer simulations. The united atom non-polarizable model from the…
The relaxational dynamics in glass-forming glycerol and glycerol mixed with LiCl is in-vestigated using different neutron scattering techniques. The performed neutron spin-echo experiments, which extend up to relatively long relaxation-time…
We investigate numerically the low temperature equilibration of glassy systems via non-local Monte Carlo methods. We re-examine several systems that have been studied previously and investigate new systems in order to test the performance…
We regularize the potential distribution framework to calculate the excess free energy of liquid water simulated with the BLYP-D density functional. The calculated free energy is in fair agreement with experiments but the excess internal…
We review well-known signatures of disorder in crystallographic and inelastic neutron scattering data. We show that these can arise from different types of disorder, corresponding to different values of the system entropy. Correlating the…
Diffusivity, a measure for how rapidly a fluid self-mixes, shows an intimate, but seemingly fragmented, connection to thermodynamics. On one hand, the "configurational" contribution to entropy (related to the number of mechanically-stable…