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

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)

Aqueous two-phase systems within selectively permeable vesicles

An aqueous two-phase system (ATPS) encapsulated within a vesicle organizes the vesicle core as two coexisting phases that partition encapsulated solutes. Here, we use microfluidic technologies to produce vesicles that efficiently encapsulate mixtures of macromolecules, providing a versatile platform to determine the phase behavior of ATPSs. Moreover, we use compartmentalized vesicles to investigate how membrane permeability affects the dynamics of the encapsulated ATPS. Designing a membrane selectively permeable to one of the components of the ATPS, we show that out-of-equilibrium phase separations formed by a rapid outflow of water can be spontaneously reversed by a slower outflow of the permeating component across the vesicle membrane. This dynamics may be exploited advantageously by cells to separate and connect metabolic and signaling routes within their nucleoplasm or cytoplasm depending on external conditionsThe authors acknowledge financial support from the Spanish Ministry of Science and Innovation (MCI) through the María de Maeztu Programme for Units of Excellence in R&D (CEX2018-000805-M). L.R.A. and J.L.A. also acknowledge financial support from MCI through the Ramón y Cajal Programme (RYC2018-025575-I and RYC2019-028189-I; MCI/AEI/FSE, UE

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

Anomalies in water as obtained from computer simulations of the TIP4P/2005 model: density maxima, and density, isothermal compressibility and heat capacity minima

The so-called thermodynamic anomalies of water form an integral part of the peculiar behaviour of this both important and ubiquitous molecule. In this paper our aim is to establish whether the recently proposed TIP4P/2005 model is capable of reproducing a number of these anomalies. Using molecular dynamics simulations we investigate both the maximum in density and the minimum in the isothermal compressibility along a number of isobars. It is shown that the model correctly describes the decrease in the temperature of the density maximum with increasing pressure. At atmospheric pressure the model exhibits an additional minimum in density at a temperature of about 200K, in good agreement with recent experimental work on super-cooled confined water. The model also presents a minimum in the isothermal compressibility close to 310K. We have also investigated the atmospheric pressure isobar for three other water models; the SPC/E and TIP4P models also present a minimum in the isothermal compressibility, although at a considerably lower temperature than the experimental one. For the temperature range considered no such minimum is found for the TIP5P model.Comment: 23 pages, 8 figure

How rotating ATP synthases can modulate membrane structure

F1Fo-ATP synthase (ATP synthase) is a central membrane protein that synthetizes most of the ATP in the cell through a rotational movement driven by a proton gradient across the hosting membrane. In mitochondria, ATP synthases can form dimers through specific interactions between some subunits of the protein. The dimeric form of ATP synthase provides the protein with a spontaneous curvature that sustain their arrangement at the rim of the high-curvature edges of mitochondrial membrane (cristae). Also, a direct interaction with cardiolipin, a lipid present in the inner mitochondrial membrane, induces the dimerization of ATP synthase molecules along cristae. The deletion of those biochemical interactions abolishes the protein dimerization producing an altered mitochondrial function and morphology. Mechanically, membrane bending is one of the key deformation modes by which mitochondrial membranes can be shaped. In particular, bending rigidity and spontaneous curvature are important physical factors for membrane remodelling. Here, we discuss a complementary mechanism whereby the rotatory movement of the ATP synthase might modify the mechanical properties of lipid bilayers and contribute to the formation and regulation of the membrane invaginations