Geometric control of bacterial surface accumulation

Controlling and suppressing bacterial accumulation at solid surfaces is essential for preventing biofilm formation and biofouling. Whereas various chemical surface treatments are known to reduce cell accumulation and attachment, the role of complex surface geometries remains less well understood. Here, we report experiments and simulations that explore the effects of locally varying boundary curvature on the scattering and accumulation dynamics of swimming Escherichia coli bacteria in quasi-two-dimensional microfluidic channels. Our experimental and numerical results show that a concave periodic boundary geometry can decrease the average cell concentration at the boundary by more than 50% relative to a flat surface.Comment: 10 pages, 5 figure

Lattice Boltzmann simulations of soft matter systems

This article concerns numerical simulations of the dynamics of particles immersed in a continuum solvent. As prototypical systems, we consider colloidal dispersions of spherical particles and solutions of uncharged polymers. After a brief explanation of the concept of hydrodynamic interactions, we give a general overview over the various simulation methods that have been developed to cope with the resulting computational problems. We then focus on the approach we have developed, which couples a system of particles to a lattice Boltzmann model representing the solvent degrees of freedom. The standard D3Q19 lattice Boltzmann model is derived and explained in depth, followed by a detailed discussion of complementary methods for the coupling of solvent and solute. Colloidal dispersions are best described in terms of extended particles with appropriate boundary conditions at the surfaces, while particles with internal degrees of freedom are easier to simulate as an arrangement of mass points with frictional coupling to the solvent. In both cases, particular care has been taken to simulate thermal fluctuations in a consistent way. The usefulness of this methodology is illustrated by studies from our own research, where the dynamics of colloidal and polymeric systems has been investigated in both equilibrium and nonequilibrium situations.Comment: Review article, submitted to Advances in Polymer Science. 16 figures, 76 page

GRASS: Generative Recursive Autoencoders for Shape Structures

We introduce a novel neural network architecture for encoding and synthesis of 3D shapes, particularly their structures. Our key insight is that 3D shapes are effectively characterized by their hierarchical organization of parts, which reflects fundamental intra-shape relationships such as adjacency and symmetry. We develop a recursive neural net (RvNN) based autoencoder to map a flat, unlabeled, arbitrary part layout to a compact code. The code effectively captures hierarchical structures of man-made 3D objects of varying structural complexities despite being fixed-dimensional: an associated decoder maps a code back to a full hierarchy. The learned bidirectional mapping is further tuned using an adversarial setup to yield a generative model of plausible structures, from which novel structures can be sampled. Finally, our structure synthesis framework is augmented by a second trained module that produces fine-grained part geometry, conditioned on global and local structural context, leading to a full generative pipeline for 3D shapes. We demonstrate that without supervision, our network learns meaningful structural hierarchies adhering to perceptual grouping principles, produces compact codes which enable applications such as shape classification and partial matching, and supports shape synthesis and interpolation with significant variations in topology and geometry.Comment: Corresponding author: Kai Xu ([email protected]

Machine Learning for Observables: Reactant to Product State Distributions for Atom-Diatom Collisions

Machine learning-based models to predict product state distributions from a distribution of reactant conditions for atom-diatom collisions are presented and quantitatively tested. The models are based on function-, kernel- and grid-based representations of the reactant and product state distributions. While all three methods predict final state distributions from explicit quasi-classical trajectory simulations with R$^2$ > 0.998, the grid-based approach performs best. Although a function-based approach is found to be more than two times better in computational performance, the kernel- and grid-based approaches are preferred in terms of prediction accuracy, practicability and generality. The function-based approach also suffers from lacking a general set of model functions. Applications of the grid-based approach to nonequilibrium, multi-temperature initial state distributions are presented, a situation common to energy distributions in hypersonic flows. The role of such models in Direct Simulation Monte Carlo and computational fluid dynamics simulations is also discussed

Master equation simulation of O2-N2 collisions on an ab-initio potential energy surface

Peer Reviewedhttps://deepblue.lib.umich.edu/bitstream/2027.42/143056/1/6.2017-3163.pd