相关论文: Hidden Complexity in the Isomerization Dynamics of…

Using simulations we identify three dynamic regimes in supersaturated isotropic fluid states of short hard rods: (i) for moderate supersaturations we observe nucleation of multi-layered crystalline clusters; (ii) at higher supersaturation,…

Emergence of new protein structures has proved difficult to trace in nature and engineer in the laboratory. However, one aspect of structure evolution has proved immensely helpful for determining the three-dimensional structure of proteins…

Whereas the original Boltzmann's $H$-theorem applies to elastic collisions, its rigorous generalization to the inelastic case is still lacking. Nonetheless, it has been conjectured in the literature that the relative entropy of the velocity…

Using a combination of high-level ab initio electronic structure methods with efficient on-the-fly semiclassical evaluation of nuclear dynamics, we performed a massive scan of small polyatomic molecules searching for a long lasting…

A theoretical treatment of deeply supercooled liquids is difficult because their properties emerge from spatial inhomogeneities that are self-induced, transient, and nanoscopic. I use computer simulations to analyse self-induced static and…

We report a molecular dynamics simulation of a supercooled simple monatomic glass-forming liquid. It is found that the onset of the supercooled regime results in formation of distinct domains of slow diffusion which are confined to the…

Protein aggregates exhibit diverse morphology, exemplified by amyloid fibrils, gel-like structures, and liquid-like condensates. Differences in the morphologies in identical proteins play important functional roles in several diseases.…

Collective epithelial migration leverages on topological rearrangements of the intercellular junctions, which allow cells to intercalate without loosing confluency. In silico studies have provided a clear indication that this process could…

The existence of heterogeneity in the dynamics of supercooled liquids is believed to be one of the hallmarks of the glass transition. Intense research has been carried out in the past to understand the origin of this heterogeneity in…

New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…

The origin of the dramatic slowdown of dynamics near the glass transition temperature (Tg) remains a long-standing fundamental and unresolved issue in soft condensed matter. While single-molecule (SM) experiments using fluorescent probes…

Hydrodynamic interactions driven by particle activity are ubiquitous in active colloidal systems. Although these interactions are strongly influenced by the interfacial actuation mechanism and geometry of the swimming particles, theoretical…

Dynamical heterogeneities have been introduced in the context of the glass transition of molecular liquids and the lengthscale associated with them has been argued to be at the origin of the observed quasi-universal behaviour of glassy…

The mixing of magmas is a fundamental process in the Earth system causing extreme compositional variations in igneous rocks. This process can develop with different intensities both in space and time, making the interpretation of…

A density functional theory for colloidal dynamics is presented which includes hydrodynamic interactions between the colloidal particles. The theory is applied to the dynamics of colloidal particles in an optical trap which switches…

We compare the slow dynamics of irreversible gels, colloidal gels, glasses and spin glasses by analyzing the behavior of the so called non-linear dynamical susceptibility, a quantity usually introduced to quantitatively characterize the…

The dynamics of hydrogen bonds among water molecules themselves and with the polar head groups (PHG) at a micellar surface have been investigated by long molecular dynamics simulations. The lifetime of the hydrogen bond between a PHG and a…

We study a one-dimensional gas of hard rods trapped in a harmonic potential, which breaks integrability of the hard-rod interaction in a non-uniform way. We explore the consequences of such broken integrability for the dynamics of a large…

Granular materials exhibit intricate force networks, often concentrated in chains rather than being uniformly distributed. These meso-scale structures are complex to characterize, owing to their heterogeneous and anisotropic nature. We…

The collective behavior of active semiflexible filaments is studied with a model of tangentially driven self-propelled worm-like chains. The combination of excluded-volume interactions and self-propulsion leads to several distinct dynamic…