Diffusion of self-propelled particles in complex media

The diffusion of active microscopic organisms in complex environments plays an important role in a wide range of biological phenomena from cell colony growth to single organism transport. Here, we investigate theoretically and computationally the diffusion of a self-propelled particle (the organism) embedded in a complex medium comprised of a collection of non-motile solid particles that mimic soil or other cells. Under such conditions we find that the rotational relaxation time of the swimming direction depends on the swimming velocity and is drastically reduced compared to a pure Newtonian fluid. This leads to a dramatic increase (of several orders of magnitude) in the effective rotational diffusion coefficient of the self-propelled particles, which can lead to "self-trapping" of the active particles in such complex media. An analytical model is put forward that quantitatively captures the computational results. Our work sheds light on the role that the environment plays in the behavior of active systems and can be generalized in a straightforward fashion to understand other synthetic and biological active systems in heterogenous environments

A study of the influence of isotopic substitution on the melting point and temperature of maximum density of water by means of path integral simulations of rigid models

The melting point of ice Ih, as well as the temperature of maximum density (TMD) in the liquid phase, has been computed using the path integral Monte Carlo method. Two new models are introduced; TIP4PQ_D2O and TIP4PQ_T2O which are specifically designed to study D2O and T2O respectively. We have also used these models to study the "competing quantum effects" proposal of Habershon, Markland and Manolopoulos; the TIP4PQ/2005, TIP4PQ/2005 (D2O) and TIP4PQ/2005 (T2O) models are able to study the isotopic substitution of hydrogen for deuterium or tritium whilst constraining the geometry, while the TIP4PQ_D2O and TIP4PQ_T2O models, where the O-H bond lengths are progressively shortened, permit the study of the influence of geometry (and thus dipole moment) on the isotopic effects. For TIP4PQ_D2O - TIP4PQ/2005 we found a melting point shift of 4.9 K (experimentally the value is 3.68K) and a TMD shift of 6K (experimentally 7.2K). For TIP4PQ_T2O - TIP4PQ/2005 we found a melting point shift of 5.2 K (experimentally the value is 4.49K) and a TMD shift of 7K (experimentally 9.4K)

The phase diagram of water from quantum simulations

The phase diagram of water has been calculated for the TIP4PQ/2005 model, an empirical rigid non-polarisable model. The path integral Monte Carlo technique was used, permitting the incorporation of nuclear quantum effects. The coexistence lines were traced out using the Gibbs-Duhem integration method, once having calculated the free energies of the liquid and solid phases in the quantum limit, which were obtained via thermodynamic integration from the classical value by scaling the mass of the water molecule. The resulting phase diagram is qualitatively correct, being displaced to lower temperatures by 15-20K. It is found that the influence of nuclear quantum effects are correlated to the tetrahedral order parameter.Comment: 10 pages, 6 figures, 1 tabl

Aggregation dynamics of active rotating particles in dense passive media

Active matter systems are able to exhibit emergent non-equilibrium behavior due to activity-induced effective interactions between the active particles. Here we study the aggregation and dynamical behavior of active rotating particles, spinners, embedded in 2D passive colloidal monolayers. Using both experiments and simulations we observe aggregation of active particles or spinners whose behavior resembles classical 2D Cahn–Hilliard coarsening. The aggregation behavior and spinner attraction depend on the mechanical properties of the passive monolayer and the activity of spinners. Spinner aggregation only occurs when the passive monolayer behaves elastically and when the spinner activity exceeds a minimum activity threshold. Interestingly, for the spinner concentrations investigated here, the spinner concentration does not seem to change the dynamics of the aggregation behavior. There is a characteristic cluster size which maximizes spinner aggregation by minimizing the drag through the passive monolayer and maximizing the stress applied on the passive medium. We also show a ternary mixture of passive particles and co-rotating and counter-rotating spinners that aggregate into clusters of co and counter-rotating spinners respectivelyThis work was supported by Department of Energy BES award #ER46919 (theoretical and simulation work) and the Chang Family (experimental work)