The effect of perception anisotropy on particle systems describing pedestrian flows in corridors

We consider a microscopic model (a system of self-propelled particles) to study the behaviour of a large group of pedestrians walking in a corridor. Our point of interest is the effect of anisotropic interactions on the global behaviour of the crowd. The anisotropy we have in mind reflects the fact that people do not perceive (i.e. see, hear, feel or smell) their environment equally well in all directions. The dynamics of the individuals in our model follow from a system of Newton-like equations in the overdamped limit. The instantaneous velocity is modelled in such a way that it accounts for the angle under which an individual perceives another individual. We investigate the effects of this perception anisotropy by means of simulations, very much in the spirit of molecular dynamics. We define a number of characteristic quantifiers (including the polarization index and Morisita index) that serve as measures for e.g. organization and clustering, and we use these indices to investigate the influence of anisotropy on the global behaviour of the crowd. The goal of the paper is to investigate the potentiality of this model; extensive statistical analysis of simulation data, or reproducing any specific real-life situation are beyond its scope.Comment: 24 page

Evolution of the deformation profile of a horizontal thin ethanol layer when heated locally

Thermocapillary breakdown of thin horizontal layer of ethanol when heated from a localized heat source was studied experimentally. The influence of layer depth on the breakdown process was investigated. Evolution of the layer thickness in the heating point and deformation profile were being monitored and the critical thickness of the layer was evaluated using confocal technique. Pulsations of layer thickness over the heating area before the breakdown have been found

Molecular Dynamics Study of Charged Dendrimers in Salt-Free Solution: Effect of Counterions

Polyamidoamine (PAMAM) dendrimers, being protonated under physiological conditions, represent a promising class of nonviral, nano-sized vectors for drug and gene delivery. We performed extensive molecular dynamics simulations of a generic model dendrimer in a salt-free solution with dendrimer's terminal beads positively charged. Solvent molecules as well as counterions were explicitly included as interacting beads. We find that the size of the charged dendrimer depends non-monotonically on the strength of electrostatic interactions demonstrating a maximum when the Bjerrum length equals the diameter of a bead. Many other structural and dynamic characteristics of charged dendrimers are also found to follow this pattern. We address such a behavior to the interplay between repulsive interactions of the charged terminal beads and their attractive interactions with oppositely charged counterions. The former favors swelling at small Bjerrum lengths and the latter promotes counterion condensation. Thus, counterions can have a dramatic effect on the structure and dynamics of charged dendrimers and, under certain conditions, cannot be treated implicitly

Thermographic investigation of surface temperature of the evaporating liquid layer under the action of gas flow

An experimental study of the temperature field on the surface of horizontal liquid layer (Ethanol) evaporating into gas flow (Air) has been performed. Temperature gradient of the gas-liquid interface has been measured with the help of Titanium 570M IR camera. Shear stresses on gas-liquid interface induced by thermocapillary effect and inert gas flow have been defined

Scaling of the Strain Hardening Modulus of Glassy Polymers with the Flow Stress

In a recent letter, Govaert et al. examined the relationship between strain hardening modulus $G_r$ and flow stress $\sigma_{flow}$ for five different glassy polymers. In each case, results for $G_r$ at different strain rates or different temperatures were linearly related to the flow stress. They suggested that this linear relation was inconsistent with simulations. Data from previous publications and new results are presented to show that simulations also yield a linear relation between modulus and flow stress. Possible explanations for the change in the ratio of modulus to flow stress with temperature and strain rate are discussed.Comment: 8 pages, 2 figures: clarified arguments on linear proportionality. Accepted for publication in J. Poly. Sci Part B - Polym. Phy

Molecular dynamics simulations of glassy polymers

We review recent results from computer simulation studies of polymer glasses, from chain dynamics around the glass transition temperature Tg to the mechanical behaviour below Tg. These results clearly show that modern computer simulations are able to address and give clear answers to some important issues in the field, in spite of the obvious limitations in terms of length and time scales. In the present review we discuss the cooling rate effects, and dynamic slowing down of different relaxation processes when approaching Tg for both model and chemistry-specific polymer glasses. The impact of geometric confinement on the glass transition is discussed in detail. We also show that computer simulations are very useful tools to study structure and mechanical response of glassy polymers. The influence of large deformations on mechanical behaviour of polymer glasses in general, and strain hardening effect in particular are reviewed. Finally, we suggest some directions for future research, which we believe will be soon within the capabilities of state of the art computer simulations, and correspond to problems of fundamental interest.Comment: To apear in "Soft Matter

Diameter-dependent elastic properties of carbon nanotube-polymer composites: Emergence of size effects from atomistic-scale simulations

We propose a computational procedure to assess size effects in nonfunctionalized single-walled carbon nanotube (CNT)-polymer composites. The procedure upscales results obtained with atomistic simulations on a composite unit cell with one CNT to an equivalent continuum composite model with a large number of CNTs. Molecular dynamics simulations demonstrate the formation of an ordered layer of polymer matrix surrounding the nanotube. This layer, known as the interphase, plays a central role in the overall mechanical response of the composite. Due to poor load transfer from the matrix to the CNT, the reinforcement effect attributed to the CNT is negligible; hence the interphase is regarded as the only reinforcement phase in the composite. Consequently, the mechanical properties of the interface and the CNT are not derived since their contribution to the elastic response of the composite is negligible. To derive the elastic properties of the interphase, we employ an intermediate continuum micromechanical model consisting of only the polymer matrix and a three-dimensional fiber representing the interphase. The Young’s modulus and Poisson’s ratio of the equivalent fiber, and therefore of the interphase, are identified through an optimization procedure based on the comparison between results from atomistic simulations and those obtained from an isogeometric analysis of the intermediate micromechanical model. Finally, the embedded reinforcement method is employed to determine the macroscopic elastic properties of a representative volume element of a composite with various fiber volume fractions and distributions. We then investigate the role of the CNT diameter on the elastic response of a CNT polymer composite; our simulations predict a size effect on the composite elastic properties, clearly related to the interphase volume fraction

Deforming glassy polystyrene: Influence of pressure, thermal history, and deformation mode on yielding and hardening

The toughness of a polymer glass is determined by the interplay of yielding, strain softening, and strain hardening. Molecular-dynamics simulations of a typical polymer glass, atactic polystyrene, under the influence of active deformation have been carried out to enlighten these processes. It is observed that the dominant interaction for the yield peak is of interchain nature and for the strain hardening of intrachain nature. A connection is made with the microscopic cage-to-cage motion. It is found that the deformation does not lead to complete erasure of the thermal history but that differences persist at large length scales. Also we find that the strain-hardening modulus increases with increasing external pressure. This new observation cannot be explained by current theories such as the one based on the entanglement picture and the inclusion of this effect will lead to an improvement in constitutive modeling

Dynamics of complexation of a charged dendrimer by linear polyelectrolyte: Computer modelling

Brownian-dynamics simulations have been performed for complexes formed by a charged dendrimer and a long oppositely charged linear polyelectrolyte when overcharging phenomenon is always observed. After a complex formation the orientational mobility of the individual dendrimer bonds, the fluctuations of the dendrimer size, and the dendrimer rotational diffusion have been simulated. Corresponding relaxation times do not depend on the linear-chain length in a complex and are close to those for a single neutral dendrimer. At the same time fluctuations of the size of a complex are completely defined by the corresponding fluctuations of a linear polyelectrolyte size. Adsorbed polyelectrolyte practically does not feel the rotation of a dendrimer; simulated complexes may be considered as nuts with light core (dendrimer) and heavy shell (adsorbed linear polymer); the electrostatic contacts between dendrimer and oppositely charged linear polymer are easily broken due to the very fast dendrimer-size fluctuations

Excluded volume effects on the structure of a linear polymer under shear flow

The effect of excluded volume interactions on the structure of a polymer in shear flow is investigated by Brownian Dynamics simulations for chains with size $30\leq N\leq 300$. The main results concern the structure factor $S({\bf q})$ of chains of N=300 Kuhn segments, observed at a reduced shear rate $\beta=\dot{\gamma}\tau=3.2$, where $\dot{\gamma}$ is the bare shear rate and $\tau$ is the longest relaxation time of the chain. At low q, where anisotropic global deformation is probed, the chain form factor is shown to match the form factor of the continuous Rouse model under shear at the same reduced shear rate, computed here for the first time in a wide range of wave vectors. At high q, the chain structure factor evolves towards the isotropic equilibrium power law $q^{-1/\nu}$ typical of self-avoiding walk statistics. The matching between excluded volume and ideal chains at small q, and the excluded volume power law behavior at large q are observed for ${\bf q}$ orthogonal to the main elongation axis but not yet for ${\bf q}$ along the elongation direction itself, as a result of interferences with finite extensibility effects. Our simulations support the existence of anisotropic shear blobs for polymers in good solvent under shear flow for $\beta>1$ provided chains are sufficiently long.Comment: 36 pages, 11 figures, submitted to J. Chem. Phy