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Activity-mediated unjamming transition in confluent systems is crucial for embryogenesis, wound healing, cancer metastasis, etc. During these processes, the cells progressively change their junction properties, characterized by an interaction parameter $p_0$, and become motile. How does activity affect this unjamming transition? Using molecular dynamics simulations of the active Vertex model and analytical mode-coupling theory (MCT), we show that the nature of the transition in the presence of activity remains similar to that in equilibrium. The agreement of the simulation results with the MCT predictions demonstrates that the structure-dynamics feedback mechanism controls the relaxation dynamics. In addition, we present the first computation of a dynamic length scale, $\xi_d$, and show that the growing relaxation time accompanies an increasing $\xi_d$. Furthermore, unlike particulate glasses, the static length is proportional to $\xi_d$. Our results highlight the unique nature of the glassy dynamics in confluent systems and rationalize the existing experimental data.

As wounds heal, embryos develop, cancer spreads, or asthma progresses, the cellular monolayer undergoes glass transition between solid-like jammed and fluid-like flowing states. During some of these processes, the cells undergo an epithelial-to-mesenchymal transition (EMT): they acquire in-plane polarity and become motile. Thus, how motility drives the glassy dynamics in epithelial systems is critical for the EMT process. However, no analytical framework that is indispensable for deeper insights exists. Here, we develop such a theory inspired by a well-known glass theory. One crucial result of this work is that the confluency affects the effective persistence time-scale of active force, described by its rotational diffusivity, $D_r^{\text{eff}}$. $D_r^{\text{eff}}$ differs from the bare rotational diffusivity, $D_r$, of the motile force due to cell shape dynamics, which acts to rectify the force dynamics: $D_r^{\text{eff}}$ is equal to $D_r$ when $D_r$ is small and saturates when $D_r$ is large. We test the theoretical prediction of $D_r^{\text{eff}}$ and how it affects the relaxation dynamics in our simulations of active Vertex model. This novel effect of $D_r^{\text{eff}}$ is crucial to understanding the new and previously published simulation data of active glassy dynamics in epithelial monolayers., Comment: 15 pages, 6 figures. It is published in Soft Matter

We study melting in a two-dimensional system of classical particles with Gaussian-core interactions in disordered environments. The pure system validates the conventional two-step melting with a hexatic phase intervening between the solid and the liquid. This picture is modified in the presence of pinning impurities. A random distribution of pinning centers forces a hexatic-like low temperature phase that transits into a liquid at a single melting temperature $T^{\rm RP}_{\rm m}$. In contrast, pinning centers located at randomly chosen sites of a perfect crystal anchors a solid at low temperatures which undergoes a direct transition to the liquid at $T^{\rm CP}_{\rm m}$. Thus, the two-step melting is lost in either cases of disorder. We discuss the characteristics of melting depending on the nature of the impurities., Comment: 11 pages, 13 figures

Despite the enormous theoretical and application interests, a fundamental understanding of the glassy dynamics remains elusive. The static properties of glassy and ordinary liquids are similar, but their dynamics are dramatically different. What leads to this difference is the central puzzle of the field. Even the primary defining glassy characteristics, their implications, and if they are related to a single mechanism remain unclear. This lack of clarity is a severe hindrance to theoretical progress. Here, we combine analytical arguments and simulations of various systems in different dimensions and address these questions. Our results suggest that the myriad of glassy features are manifestations of two distinct mechanisms. Particle caging controls the mean, and coexisting slow- and fast-moving regions govern the distribution of particle displacements. All the other glassy characteristics are manifestations of these two mechanisms; thus, the Fickian yet non-Gaussian nature of glassy liquids is not surprising. Our results have crucial implications on how the glassy dynamics data are analyzed, challenge some recent suggestions on the mechanisms governing gassy dynamics, and impose strict constraints that a correct theory of glasses must have.

We report the formation of a pinned vortex liquid spanning a very large region of the magnetic field-temperature parameter space in a 5 nm thick amorphous superconducting Re_xZr (x~6) (a-ReZr) thin film, using a combination of low-temperature scanning tunnelling spectroscopic (STS) imaging and magnetotransport measurements. The nature of the vortex liquid differs significantly from a regular liquid. Analysing series of STS images captured as a function of time, we observe that the interplay of pinning and intervortex interactions produces a very inhomogeneous state, where some vortices remain static, whereas others move forming a percolating network along which vortices are mobile. With increase in temperature or magnetic field this network becomes denser eventually encompassing all vortices. Our results provide key insight on the nature of a pinned vortex liquid and some of the peculiarities in the transport properties of ultrathin superconducting films., Comment: Main text with Supplementary

In equilibrium hard-rod fluids, and in effective hard-rod descriptions of anisotropic soft-particle systems, the transition from the isotropic (I) phase to the nematic phase (N) is observed above the rod aspect ratio L/D = 3.70 as predicted by Onsager. We examine the fate of this criterion in a molecular dynamics study of a system of soft repulsive spherocylinders rendered active by coupling half the particles to a heat bath at a higher temperature than that imposed on the other half. We show that the system phase separates and self-organizes into various liquid-crystalline phases that are not observed in equilibrium for the respective aspect ratios. In particular, we find a nematic phase for L/D = 3 and a smectic phase for L/D = 2 above a critical activity., Comment: 13 pages, 15 figures

The fast flow rate of water through nanochannels has promising applications in desalination, energy conversion, and nanomedicine. We have used molecular dynamics simulations to show that the water molecules passing through a wide single-walled carbon nanotube (CNT) cavity get aligned by flow to have a net dipole moment along the flow direction. With increasing flow velocity, the net dipole moment first increases and eventually saturates to a constant value. This behavior is similar to the Langevin theory of paraelectricity with the flow velocity acting as an effective aligning field. We show conclusively that the microscopic origin of this behavior is the preferential entry of water molecules with their dipole vectors pointing inward along the CNT axis., Comment: 5 pages, 4 figures

Recently, some of us developed a novel model glass-forming liquid with k extra interactions with pseudo neighbours to each liquid particle over and above the regular interactions with its neighbours. Analysis of the structure and dynamics of these systems showed that with an increase in k the systems have more mean-field like properties. This work presents an extensive study of the thermodynamics of the above-mentioned model for several values of k and its correlation with the dynamics. We surprisingly find that the usual thermodynamic integration (TI) method of calculating the entropy provides unphysical results for this model. It predicts the vanishing of configurational entropy at state points at which both the collective and the single-particle dynamics of the system show complete relaxation. We then employ a new method known as the two-phase thermodynamics (2PT) method to calculate the entropy. We find that with an increase in k the difference in the entropy computed using the two methods (2PT and TI) increases. We also find that in the temperature range studied, the entropy calculated via the 2PT method satisfies the Adam-Gibbs (AG) relationship between the relaxation time and the configurational entropy, whereas the entropy calculated via the TI method shows a strong violation of the same. We then apply the 2PT method to calculate the entropy in another system where some fractions of particles are pinned randomly in their equilibrium positions. This system also shows a similar breakdown of the AG relationship as reported earlier. We show that the difference in entropy calculated via the 2PT and TI methods increases with an increase in pinning density. We also find that when the entropy is calculated using the 2PT method, the AG relationship between the dynamics and the entropy holds., Comment: 16 pages, 27 figures, 3 tables

We report phase separation and liquid-crystal ordering induced by scalar activity in a system of Soft Repulsive Spherocylinders (SRS) of aspect ratio $L/D = 5 $. Activity was introduced by increasing the temperature of half of the SRS (labeled \textit{`hot'}) while maintaining the temperature of the other half constant at a lower value (labeled \textit{`cold'}). The difference between the two temperatures scaled by the lower temperature provides a measure of the activity. Starting from different equilibrium initial phases, we find that activity leads to segregation of the hot and cold particles. Activity also drives the cold particles through a phase transition to a more ordered state and the hot particles to a state of less order compared to the initial equilibrium state. The cold components of a homogeneous isotropic (I) structure acquire nematic (N) and, at higher activity, crystalline (K) order. Similarly, the cold zone of a nematic initial state undergoes smectic (Sm) and crystal ordering above a critical value of activity while the hot component turns isotropic. We find that the hot particles occupy a larger volume and exert an extra kinetic pressure, confining, compressing and provoking an ordering transition of the cold-particle domains., Comment: 19 pages, 21 figures

Dense active matter, in the fluid or amorphous-solid form, has generated intense interest as a model for the dynamics inside living cells and multicellular systems. An extension of the random first-order transition theory (RFOT) to include activity was developed, whereby the activity of the individual particles was added to the free energy of the system in the form of the potential energy of an active particle, trapped by a harmonic potential that describes the effective confinement by the surrounding medium. This active-RFOT model was shown to successfully account for the dependence of the structural relaxation time in the active glass, extracted from simulations, as a function of the activity parameters: the magnitude of the active force ($f_0$) and its persistence time ($\tau_p$). However, significant deviations were found in the limit of large activity (large $f_0$ and/or $\tau_p$). Here we extend the active-RFOT model to high activity using an activity-dependent harmonic confining potential, which we solve self-consistently. The extended model predicts qualitative changes in the high activity regime, which agree with the results of simulations in both three-dimensional and two-dimensional models of active glass.

We study the single-file dynamics of three classes of active particles: run-and-tumble particles, active Brownian particles and active Ornstein-Uhlenbeck particles. At high activity values, the particles, interacting via purely repulsive and short-ranged forces, aggregate into several motile and dynamical clusters of comparable size, and do not display bulk phase-segregation. In this dynamical steady-state, we find that the cluster size distribution of these aggregates is a scaled function of the density and activity parameters across the three models of active particles with the same scaling function. The velocity distribution of these motile clusters is non-Gaussian. We show that the effective dynamics of these clusters can explain the observed emergent scaling of the mean-squared displacement of tagged particles for all the three models with identical scaling exponents and functions. Concomitant with the clustering seen at high activities, we observe that the static density correlation function displays rich structures, including multiple peaks that are reminiscent of particle clustering induced by effective attractive interactions, while the dynamical variant shows non-diffusive scaling. Our study reveals a universal scaling behavior in the single-file dynamics of interacting active particles., Comment: Accepted for publication in Soft Matter

Dynamic heterogeneity, believed to be one of the hallmarks of the dynamics of supercooled liquids, is expected to affect the diffusion of the particles comprising the liquid. We have carried out extensive molecular dynamics simulations of two model glass-forming liquids in three dimensions to study the time scales at which Fick's law of diffusion starts to set in. We have identified two different Fickian timescales: one at which the mean squared displacement begins to show a linear dependence on time, and another one at which the distribution of particle displacements becomes Gaussian. These two times scales are found to be very different from each other and from the $\alpha$ relaxation time in both systems. An interesting connection is found between one of these Fickian time scales and the time scale obtained from the bond-breakage correlation function. We discuss the relationships between these different timescales and their connection to dynamic heterogeneity in the system.

Extreme active matter, an assembly of self-propelled particles with large persistence time $\tau_p$ and high P\'eclet number, exhibits remarkable behaviour at high densities. As $\tau_p\to 0$, the assembly undergoes a gradual slowing down of density relaxations, as one reduces the active propulsion force $f$, until at the glass transition, the relaxation times diverge. In the other limit, $\tau_p \to \infty$, the fluid jams on lowering $f$, at a critical threshold $f^*(\infty)$, with stresses concentrated along force-chains. As one moves away from this jamming threshold, the force-chains dynamically remodel, and the lifetime of the force-balanced configurations diverges as one approaches $f^*(\infty)$, by tuning $\tau_p$. In between these limits, the approach to dynamical arrest at low $f$, goes through a phase characterised by intermittency in the kinetic energy. This intermittency is a consequence of long periods of jamming followed by bursts of plastic yielding associated with Eshelby deformations, akin to the response of dense amorphous solids to an externally imposed shear. The frequency of these plastic bursts increases as one moves towards the intermittent phase-fluid boundary, where the correlated plastic events result in large scale vorticity and turbulence. Dense extreme active matter brings together the physics of glass, jamming, plasticity and turbulence, in a new state of driven classical matter., Comment: 17 pages; movies available on request

In a recently developed microscopic mean field theory, we have shown that the dynamics of a system, when described only in terms of its pair structure, can predict the correct dynamical transition temperature. Further, the theory predicted the difference in dynamics of two systems (the Lennard-Jones and the WCA) despite them having quite similar structures. This is in contrast to the Schweizer-Saltzman (SS) formalism which predicted the dynamics of these two systems to be similar. The two theories although similar in spirit have certain differences. Here we present a comparative study of these two formalisms to find the origin of the difference in their predictive power. We show that not only the dynamics in the potential energy surface, as described by our earlier study, but also that in the free energy surface, like in the SS theory, can predict the correct dynamical transition temperature. Even an approximate one component version of our theory, similar to the system used in the SS theory, can predict the transition temperature reasonably well. According to our analysis, the absence of the Vineyard approximation in the SS formalism led it to predict similar dynamics for the two systems. Interestingly, we show here that despite the above mentioned shortcomings the SS theory can actually predict the correct transition temperatures. Thus microscopic mean field theories of this class which express dynamics in terms of the pair structure of the liquid while being unable to predict the actual dynamics of the system are successful in predicting the correct dynamical transition temperature., Comment: 12 pages, 5 figures

Superconductivity in the cuprates, discovered in the late 1980s and occurring at unprecedentedly high temperatures (up to about 140K) in about thirty chemically distinct families, continues to be a major problem in physics. In this article, after a brief introduction of these square planar materials with weak interlayer coupling, we mention some of the salient electronic properties of hole doped cuprates such as the pseudogap phase and the Fermi arc . We then outline a phenomenological, Ginzburg Landau like theory developed by some of us for the emergent d-wave symmetry superconductivity in these materials, and confronted successfully with a large amount of experimental information. A more recent application of the approach to fluctuation diamagnetism and to the anomalously large Nernst effect is also discussed., Comment: 49 pages, 29 figures

We study various properties of the vibrational normal modes for Coulomb-interacting particles in two-dimensional irregular confinement using numerical simulations. By analyzing the participation ratio and spectral statistics, we characterize the vibrational modes for Coulomb clusters as localized, quasi-localized and delocalized. We also study a novel correlation function to understand the spatial structure of these different kinds of modes and subsequently extract the associated characteristic length scales. We further demonstrate that, at any given temperature, particles exhibiting larger displacement over a time interval comparable to the structural relaxation time, are strongly correlated with the low-frequency quasi-localized modes of the inherent structure corresponding to the initial configuration. Establishing this correlation for Coulomb clusters paves the path to identify the particular feature of the initial configuration that determines the previously observed heterogeneous dynamics of the particles at low temperatures in these systems., Comment: 13 pages, 10 figures

We present {\it block analysis}, an efficient method to perform finite-size scaling for obtaining the length scale of dynamic heterogeneity and the point-to-set length scale for generic glass-forming liquids. This method involves considering blocks of varying sizes embedded in a system of a fixed (large) size. The length scale associated with dynamic heterogeneity is obtained from a finite-size scaling analysis of the dependence of the four-point dynamic susceptibility on the block size. The block size dependence of the variance of the $\alpha$-relaxation time yields the static point-to-set length scale. The values of the obtained length scales agree quantitatively with those obtained from other conventional methods. This method provides an efficient experimental tool for studying the growth of length scales in systems such as colloidal glasses for which performing finite-size scaling by carrying out experiments for varying system sizes may not be feasible., Comment: 5 pages, 3 figures

In a recent study we have found that for a large number of systems the configuration entropy at pair level, $S_{c2}$, which is primarily determined by the structural information, vanishes at the mode coupling transition temperature $T_{c}$. Thus it appears that the information of the transition temperature is embedded in the structure of the liquid. In order to investigate this we describe the dynamics of the system at the mean field level and using the concepts of the dynamical density function theory show that the dynamics depends only on the structure of the liquid. Thus this theory is similar in spirit to the microscopic MCT. However unlike microscopic MCT, which predicts a very high transition temperature, the present theory predicts a transition temperature which is similar to $T_{c}$. Thus our study reveals that the information of the mode coupling transition temperature is embedded in the structure of the liquid., Comment: 8 Pages, 3 Figs

The origins of rapid dynamical slow down in glass forming liquids in the growth of static length scales, possibly associated with identifiable structural ordering, is a much debated issue. Growth of medium range crystalline order (MRCO) has been observed in various model systems to be associated with glassy behaviour. Such observations raise the question about the eventual state reached by a glass former, if allowed to relax for sufficiently long times. Is a slowly growing crystalline order responsible for slow dynamics? Are the molecular mechanisms for glass transition in liquids with and without MRCO the same? If yes, glass formers with MRCO provide a paradigm for understanding glassy behaviour generically. If not, systems with MRCO form a new class of glass forming materials whose molecular mechanism for slow dynamics may be easier to understand in terms of growing crystalline order, and should be approached in that manner, even while they will not provide generic insights. In this study we perform extensive molecular dynamics simulations of a number of glass forming liquids in two dimensions and show that the static and dynamic properties of glasses with MRCO are different from other glass forming liquids with no predominant local order. We also resolve an important issue regarding the so-called Point-to-set method for determining static length scales, and demonstrate it to be a robust, order agnostic, method for determining static correlation lengths in glass formers.

We study the dynamic response of a superfluid field to a moving edge dislocation line to which the field is minimally coupled. We use a dissipative Gross-Pitaevskii equation, and determine the initial conditions by solving the equilibrium version of the model. We consider the subsequent time evolution of the field for both glide and climb dislocation motion and analyze the results for a range of values of the constant speed $V_D$ of the moving dislocation. We find that the type of motion of the dislocation line is very important in determining the time evolution of the superfluid field distribution associated with it. Climb motion of the dislocation line induces increasing asymmetry, as function of time, in the field profile, with part of the probability being, as it were, left behind. On the other hand, glide motion has no effect on the symmetry properties of the superfluid field distribution. Damping of the superfluid field due to excitations associated with the moving dislocation line occurs in both cases., Comment: 10 pages 7 figures. To appear in Phys. Rev B

The dynamics of a dense binary mixture of soft dumbbells, each subject to an active propulsion force and thermal fluctuations, shows a sudden arrest, first to a translational then to a rotational glass, as one reduces temperature $T$ or the self-propulsion force $f$. Is the temperature-induced glass different from the activity-induced glass? To address this question, we monitor the dynamics along an iso-relaxation-time contour in the $(T-f)$ plane. We find dramatic differences both in the fragility and in the nature of dynamical heterogeneity which characterise the onset of glass formation - the activity-induced glass exhibits large swirls or vortices, whose scale is set by activity, and appears to diverge as one approaches the glass transition. This large collective swirling movement should have implications for collective cell migration in epithelial layers., Comment: 13 pages, 11 figures

Thermal conductivity of a model glass-forming system in the liquid and glass states is studied using extensive numerical simulations. We show that near the glass transition temperture, where the structural relaxation time becomes very long, the measured thermal conductivity decreases with increasing age. Secondly the thermal conductivity of the disordered solid obtained at low temperatures depends on the cooling rate with which it was prepared, with lower cooling rates leading to lower thermal conductivity. Our analysis links this decrease of the thermal conductivity with increased exploration of lower-energy inherent structures of the underlying potential energy landscape. Further we show that the lowering of conductivity for lower-energy inherent structures is related to the high frequency harmonic modes associated with the inherent structure being less extended., Comment: 10 pages, 14 figures

We calculate the dislocation glide mobility in solid $^4$He within a model that assumes the existence of a superfluid field associated with dislocation lines. Prompted by the results of this mobility calculation, we study within this model the role that such a superfluid field may play in the motion of the dislocation line when a stress is applied to the crystal. To do this, we relate the damping of dislocation motion, calculated in the presence of the assumed superfluid field, to the shear modulus of the crystal. As the temperature increases, we find that a sharp drop in the shear modulus will occur at the temperature where the superfluid field disappears. We compare the drop in shear modulus of the crystal arising from the temperature dependence of the damping contribution due to the superfluid field, to the experimental observation of the same phenomena in solid $^4$He and find quantitative agreement. Our results indicate that such a superfluid field plays an important role in dislocation pinning in a clean solid $^4$He at low temperatures and in this regime may provide an alternative source for the unusual elastic phenomena observed in solid $^4$He., Comment: 17 pages, 2 figures. To appear in JLTP

How does nonequilibrium activity modify the approach to a glass? This is an important question, since many experiments reveal the near-glassy nature of the cell interior, remodelled by activity. However, different simulations of dense assemblies of active particles, parametrised by a self-propulsion force, $f_0$, and persistence time, $\tau_p$, appear to make contradictory predictions about the influence of activity on characteristic features of glass, such as fragility. This calls for a broad conceptual framework to understand active glasses; here we extend the Random First-Order Transition (RFOT) theory to a dense assembly of self-propelled particles. We compute the active contribution to the configurational entropy using an effective medium approach - that of a single particle in a caging-potential. This simple active extension of RFOT provides excellent quantitative fits to existing simulation results. We find that whereas $f_0$ always inhibits glassiness, the effect of $\tau_p$ is more subtle and depends on the microscopic details of activity. In doing so, the theory automatically resolves the apparent contradiction between the simulation models. The theory also makes several testable predictions, which we verify by both existing and new simulation data, and should be viewed as a step towards a more rigorous analytical treatment of active glass.

Extensive computer simulations are performed for a few model glass-forming liquids in both two and three dimensions to study their dynamics when a randomly chosen fraction of particles are frozen in their equilibrium positions. For all the studied systems, we find that the temperature-dependence of the $\alpha$ relaxation time extracted from an overlap function related to the self part of the density autocorrelation function can be explained within the framework of the Random First Order Transition (RFOT) theory of the glass transition. We propose a scaling description to rationalize the simulation results and show that our data for the $\alpha$ relaxation time for all temperatures and pin concentrations are consistent with this description. We find that the fragility parameter obtained from fits of the temperature dependence of the $\alpha$ relaxation time to the Vogel-Fulcher-Tammann (VFT) form decreases by almost an order of magnitude as the pin concentration is increased from zero. Our scaling description relates the fragility parameter to the static length scale of RFOT and thus provides a physical understanding of fragility within the framework of the RFOT theory. Implications of these findings for the values of the exponents appearing in the RFOT theory are discussed., Comment: JCP 2016 ( in press )

When a binary liquid is confined by a strongly repulsive wall, the local density is depleted near the wall and an interface similar to that between the liquid and its vapor is formed. This analogy suggests that the composition of the binary liquid near this interface should exhibit spatial modulation similar to that near a liquid-vapor interface even if the interactions of the wall with the two components of the liquid are the same. The Guggenheim adsorption relation quantifies the concentrations of two components of a binary mixture near a liquid-vapor interface and qualitatively states that the majority (minority) component enriches the interface for negative (positive) mixing energy if the surface tensions of the two components are not very different. From molecular dynamics simulations of binary mixtures with different compositions and interactions, we find that the Guggenheim relation is qualitatively satisfied at wall-induced interfaces for systems with negative mixing energy at all state points considered. For systems with positive mixing energy, this relation is found to be qualitatively valid at low densities, while it is violated at state points with high density where correlations in the liquid are strong. This observation is validated by a calculation of the density profiles of the two components of the mixture using density functional theory with the Ramakrishnan-Yussouff free-energy functional. Possible reasons for the violation of the Guggenheim relation are discussed., Comment: 12 pages,10 figures

Ozawa et. al [1] presented numerical results for the configurational entropy density, $s_c$, of a model glass-forming liquid in the presence of random pinning. The location of a "phase boundary" in the pin density ($c$) - temperature ($T$) plane, that separates an "ideal glass" phase from the supercooled liquid phase, is obtained by finding the points at which $s_c(T,c) \to 0$. According to the theoretical arguments by Cammarota et. al. [2], an ideal glass transition at which the $\alpha$-relaxation time $\tau_\alpha$ diverges takes place when $s_c$ goes to zero. We have studied the dynamics of the same system using molecular dynamics simulations. We have calculated the time-dependence of the self intermediate scattering function, $F_s(k,t)$ at three state points in the $(c-T)$ plane where $s_c(T,c) \simeq 0$ according to Ref. [1]. It is clear from the plots that the relaxation time is finite [$\tau_\alpha \sim \mathcal{O}(10^6)]$ at these state points. Similar conclusions have been obtained in Ref.[3] where an overlap function was used to calculate $\tau_\alpha$ at these state points.

Temporal relaxation of density fluctuations in supercooled liquids near the glass transition occurs in multiple steps. The short-time $\beta$-relaxation is generally attributed to spatially local processes involving the rattling motion of a particle in the transient cage formed by its neighbors. Using molecular dynamics simulations for three model glass-forming liquids, we show that the $\beta$-relaxation is actually cooperative in nature. Using finite-size scaling analysis, we extract a growing length-scale associated with $\beta$-relaxation from the observed dependence of the $\beta$-relaxation time on the system size. Remarkably, the temperature dependence of this length scale is found to be the same as that of the length scale that describes the spatial heterogeneity of local dynamics in the long-time $\alpha$-relaxation regime. These results show that the conventional interpretation of $\beta$-relaxation as a local process is too simplified and provide a clear connection between short-time dynamics and long-time structural relaxation in glass-forming liquids.

Using all atom molecular dynamics (MD) simulations, we have studied the mechanical properties of ZnS/CdS core/shell nanowires. Our results show that the coating of a few atomic layer CdS shell on the ZnS nanowire leads to a significant change in the stiffness of the core/shell nanowires compared to the stiffness of pure ZnS nanowires. The binding energy between the core and shell region decreases due to the lattice mismatch at the core-shell interface. This reduction in binding energy plays an important role in determining the stiffness of a core/shell nanowire. We have also investigated the effects of the shell on the thermal conductivity and melting behavior of the nanowires.

Spontaneous entry of water molecules inside single-wall carbon nanotubes (SWCNTs) has been confirmed by both simulations and experiments. Using molecular dynamics simulations, we have studied the thermodynamics of filling of a (6,6) carbon nanotube in a temperature range from 273 to 353 K and with different strengths of the nanotube-water interaction. From explicit energy and entropy calculations using the two-phase thermodynamics method, we have presented a thermodynamic understanding of the filling behaviour of a nanotube. We show that both the energy and the entropy of transfer decrease with increasing temperature. On the other hand, scaling down the attractive part of the carbon-oxygen interaction results in increased energy of transfer while the entropy of transfer increases slowly with decreasing the interaction strength. Our results indicate that both energy and entropy favour water entry into (6,6) SWCNTs. Our results are compared with those of several recent studies of water entry into carbon nanotubes., Comment: 18 pages, 5 figures, Molecular Simulation, 2015

Dense soft glasses show strong collective caging behavior at sufficiently low temperatures. Using molecular dynamics simulations of a model glass former, we show that the incorporation of activity or self-propulsion, f0, can induce cage breaking and fluidization, resulting in a disappearance of the glassy phase beyond a critical f0 . The diffusion coefficient crosses over from being strongly to weakly temperature dependent as f0 is increased. In addition, we demonstrate that activity induces a crossover from a fragile to a strong glass and a tendency for clustering of active particles. Our results are of direct relevance to the collective dynamics of dense active colloidal glasses and to recent experiments on tagged particle diffusion in living cells., Comment: 8 pages, 9 figures

We have performed fully atomistic classical molecular dynamics (MD) simulations to calculate the effective interaction between two polyamidoamine (PAMAM) dendrimers. Using the umbrella sampling (US) technique, we have obtained the potential of mean force (PMF) between the dendrimers and investigated the effects of protonation level and dendrimer size on the PMF. Our results show that the interaction between the dendrimers can be tuned from purely repulsive to partly attractive by changing the protonation level. The PMF profiles are well-fitted by the sum of an exponential and a Gaussian function with the weight of the exponential function dominating over that of the Gaussian function. This observation is in disagreement with the results obtained in previous analytic [Macromolecules 34, 2914 (2001)] and coarse-grained simulation [J. Chem. Phys. 120, 7761 (2004)] studies which predicted the effective interaction to be Gaussian.