Related papers: Enthalpy recovery in semicrystalline polymers
We review recent developments in structural-dynamical phase transitions in trajectory space. An open question is how the dynamic facilitation theory of the glass transition may be reconciled with thermodynamic theories that posit a…
We introduce a coarse-grained description of the surface energy of a nematic liquid crystal. The thermal fluctuations of the nematic director close to the surface renormalize at macroscopic scales the bare surface potential in a…
The generalized entropy theory (GET) offers many insights into how molecular parameters influence polymer glass-formation. Given the fact that chain rigidity often plays a critical role in understanding the glass-formation of polymer…
The structural relaxation, potential energy states, and mechanical properties of a model glass subjected to thermal cycling are investigated using molecular dynamics simulations. We study a non-additive binary mixture which is annealed with…
We perform molecular-dynamics simulations of a molecular system in supercooled states for different values of inertia parameters to provide evidence that the long-time dynamics depends only on the equilibrium structure. This observation is…
We present results from Molecular Dynamics simulations of the thermal glass transition in a dense polymer melt. In previous work we compared the simulation data with the idealized version of mode coupling theory (MCT) and found that the…
We examine structural relaxation in a supercooled glass-forming liquid simulated by NVE molecular dynamics. Time correlations of the total kinetic energy fluctuations are used as a comprehensive measure of the system's approach to the…
The relaxation dynamics of glass-forming systems shows a multitude of features that are absent in normal liquids, such as non-exponential relaxation and a strong temperature-dependence of the relaxation time. Connecting these dynamic…
When a liquid melt is cooled, a glass or phase transition can be obtained depending on the cooling rate. Yet, this behavior has not been clearly captured in energy landscape models. Here a model is provided in which two key ingredients are…
Performing molecular dynamics simulations for all-atom models, we characterize the conformational and structural relaxations of poly(ethylene oxide) and poly(propylene oxide) melts. The temperature dependence of these relaxation processes…
We revisit the controversy, discussed recently by Goldstein in this journal[J. Chem. Phys. 128,154510 (2008)], whether the residual entropy is real or fictional. It is shown that the residual entropy loss conjecture (ELC) at the glass…
In this work, we develop a generalisation of the thermal entropy to complex inverse temperatures, which we call the thermal pseudo-entropy. We show that this quantity represents the pseudo-entropy of the transition matrix between…
We show that the tendency towards microphase separation in microemulsions leads to the formation of a glassy state after sufficiently strong correlations between polar and hydrophobic regions have been established. Glassiness is predicted…
In this note, the equilibrium curve of a thermodynamic system is used to depict entropy production in the process of thermalization with a reservoir. For the given initial and final equilibrium states of the system, the entropy production…
We consider the effect of droplet excitations in the random first order transition theory of glasses on the configurational entropy. The contribution of these excitations is estimated both at and above the ideal glass transition…
Crystallization is a process of great practical relevance in which rare but crucial fluctuations lead to the formation of a solid phase starting from the liquid. Like in all first order first transitions there is an interplay between…
We introduce a computational method to discover polymorphs in molecular crystals at finite temperature. The method is based on reproducing the crystallization process starting from the liquid and letting the system discover the relevant…
The process of structural relaxation in disordered solids subjected to repeated tension-compression loading is studied using molecular dynamics simulations. The binary glass is prepared by rapid cooling well below the glass transition…
We consider nonequilibrium (NEQ) states such as supercooled liquids and glasses that are described with use of internal variables. We classify the latter by state-dependent hierarchy of relaxation times to assess their relevance for…
Truly stable metastable states are an artifact of the mean-field approximation or the zero temperature limit. If such appealing concepts in glass theory as configurational entropy are to have a meaning beyond these approximations, one needs…