AI-aided geometric design of anti-infection catheters.

Bacteria can swim upstream in a narrow tube and pose a clinical threat of urinary tract infection to patients implanted with catheters. Coatings and structured surfaces have been proposed to repel bacteria, but no such approach thoroughly addresses the contamination problem in catheters. Here, on the basis of the physical mechanism of upstream swimming, we propose a novel geometric design, optimized by an artificial intelligence model. Using Escherichia coli, we demonstrate the anti-infection mechanism in microfluidic experiments and evaluate the effectiveness of the design in three-dimensionally printed prototype catheters under clinical flow rates. Our catheter design shows that one to two orders of magnitude improved suppression of bacterial contamination at the upstream end, potentially prolonging the in-dwelling time for catheter use and reducing the overall risk of catheter-associated urinary tract infection.

A model for cooperative scientific research inspired by the ant colony algorithm.

Modern scientific research has become largely a cooperative activity in the Internet age. We build a simulation model to understand the population-level creativity based on the heuristic ant colony algorithm. Each researcher has two heuristic parameters characterizing the goodness of his own judgments and his trust on literature. We study how the distributions of contributor heuristic parameters change with the research problem scale, stage of the research problem, and computing power available. We also identify situations where path dependence and hasty research due to the pressure on productivity can significantly impede the long-term advancement of scientific research. Our work provides some preliminary understanding and guidance for the dynamical process of cooperative scientific research in various disciplines.

Theory of freezing point depression in charged porous media.

Freezing in charged porous media can induce significant pressure and cause damage to tissues and functional materials. We formulate a thermodynamically consistent theory to model freezing phenomena inside charged heterogeneous porous space. Two regimes are distinguished: free ions in open pore space lead to negligible effects of freezing point depression and pressure. On the other hand, if nanofluidic salt trapping happens, subsequent ice formation is suppressed due to the high concentration of ions in the electrolyte. In this case our theory predicts that freezing starts at a significantly lower temperature compared to pure water. In one dimension, as the temperature goes even lower, ice continuously grows until the salt concentration reaches saturation, all ions precipitate to form salt crystals, and freezing completes. Enormous pressure can be generated if initial salt concentration is high before salt entrapment. We show modifications to the classical nucleation theory due to the trapped salt ions. Interestingly, although the freezing process is enormously changed by trapped salts, our analysis shows that the Gibbs-Thompson equation on confined melting point shift is not affected by the presence of the electrolyte.

Blistering failure of elastic coatings with applications to corrosion resistance.

A variety of polymeric surfaces, such as anti-corrosion coatings and polymer-modified asphalts, are prone to blistering when exposed to moisture and air. As water and oxygen diffuse through the material, dissolved species are produced, which generate osmotic pressure that deforms and debonds the coating. These mechanisms are experimentally well-supported; however, comprehensive macroscopic models capable of predicting the formation osmotic blisters, without extensive data-fitting, is scant. Here, we develop a general mathematical theory of blistering and apply it to the failure of anti-corrosion coatings on carbon steel. The model is able to predict the irreversible, nonlinear blister growth dynamics, which eventually reaches a stable state, ruptures, or undergoes runaway delamination, depending on the mechanical and adhesion properties of the coating. For runaway delamination, the theory predicts a critical delamination length, beyond which unstable corrosion-driven growth occurs. The model is able to fit multiple sets of blister growth data with no fitting parameters. Corrosion experiments are also performed to observe undercoat rusting on carbon steel, which yielded trends comparable with model predictions. The theory is used to define three dimensionless numbers which can be used for engineering design of elastic coatings capable of resisting visible deformation, rupture, and delamination.

Effect of Confinement on Capillary Phase Transition in Granular Aggregates.

Using a 3D mean-field lattice-gas model, we analyze the effect of confinement on the nature of capillary phase transition in granular aggregates with varying disorder and their inverse porous structures obtained by interchanging particles and pores. Surprisingly, the confinement effects are found to be much less pronounced in granular aggregates as opposed to porous structures. We show that this discrepancy can be understood in terms of the surface-surface correlation length with a connected path through the fluid domain, suggesting that this length captures the true degree of confinement. We also find that the liquid-gas phase transition in these porous materials is of second order nature near capillary critical temperature, which is shown to represent a true critical temperature, i.e., independent of the degree of disorder and the nature of the solid matrix, discrete or continuous. The critical exponents estimated here from finite-size scaling analysis suggest that this transition belongs to the 3D random field Ising model universality class as hypothesized by F. Brochard and P.G. de Gennes, with the underlying random fields induced by local disorder in fluid-solid interactions.

Multiscale poromechanics of wet cement paste.

Capillary effects, such as imbibition drying cycles, impact the mechanics of granular systems over time. A multiscale poromechanics framework was applied to cement paste, which is the most common building material, experiencing broad humidity variations over the lifetime of infrastructure. First, the liquid density distribution at intermediate to high relative humidity is obtained using a lattice gas density functional method together with a realistic nanogranular model of cement hydrates. The calculated adsorption/desorption isotherms and pore size distributions are discussed and compare well with nitrogen and water experiments. The standard method for pore size distribution determination from desorption data is evaluated. Second, the integration of the Korteweg liquid stress field around each cement hydrate particle provided the capillary forces at the nanoscale. The cement mesoscale structure was relaxed under the action of the capillary forces. Local irreversible deformations of the cement nanograins assembly were identified due to liquid-solid interactions. The spatial correlations of the nonaffine displacements extend to a few tens of nanometers. Third, the Love-Weber method provided the homogenized liquid stress at the micrometer scale. The homogenization length coincided with the spatial correlation length of nonaffine displacements. Our results on the solid response to capillary stress field suggest that the micrometer-scale texture is not affected by mild drying, while nanoscale irreversible deformations still occur. These results pave the way for understanding capillary phenomena-induced stresses in heterogeneous porous media ranging from construction materials to hydrogels and living systems.

Capillary Stress and Structural Relaxation in Moist Granular Materials.

A numerical and theoretical framework to address the poromechanical effect of capillary stress in complex mesoporous materials is proposed and exemplified for water sorption in cement. We first predict the capillary condensation/evaporation isotherm using lattice-gas simulations in a realistic nanogranular cement model. A phase-field model to calculate moisture-induced capillary stress is then introduced and applied to cement at different water contents. We show that capillary stress is an effective mechanism for eigenstress relaxation in granular heterogeneous porous media, which contributes to the durability of cement.

Atomistic and mesoscale simulation of sodium and potassium adsorption in cement paste.

An atomistic and mesoscopic assessment of the effect of alkali uptake in cement paste is performed. Semi-grand canonical Monte Carlo simulations indicate that Na and K not only adsorb at the pore surface of calcium silicate hydrates (C-S-H) but also adsorb in the C-S-H hydrated interlayer up to concentrations of the order of 0.05 and 0.1 mol/kg, respectively. Sorption of alkali is favored as the Ca/Si ratio of C-S-H is reduced. Long timescale simulations using the Activation Relaxation Technique indicate that characteristic diffusion times of Na and K in the C-S-H interlayer are of the order of a few hours. At the level of individual grains, Na and K adsorption leads to a reduction of roughly 5% of the elastic moduli and to volume expansion of about 0.25%. Simulations using the so-called primitive model indicate that adsorption of alkali ions at the pore surface can reduce the binding between C-S-H grains by up to 6%. Using a mesoscopic model of cement paste, the combination of individual grain swelling and changes in inter-granular cohesion was estimated to lead to overall expansive pressures of up to 4 MPa-and typically of less than 1 MPa-for typical alkali concentrations observed at the proximity of gel veins caused by the alkali-silica reaction.

Inferring pore connectivity from sorption hysteresis in multiscale porous media.

HYPOTHESIS: Vapor adsorption experiments are widely used to assess pore size distributions, but the large hysteresis sometimes observed between sorption and desorption isotherms remains difficult to interpret. Such hysteresis is influenced pore network connectivity, which has previously been modeled by percolation on infinite lattices. Our hypothesis is that percolation occurs instead through finite networks of micropores connecting accessible macropores, always exposed to the outside environment. THEORY: We derive a general formula for sorption/desorption isotherms that introduces a simple measure of hierarchical pore connectivity - the fraction of always exposed pores. The model thus accounts for "small world" connections in finite-size percolation, while also incorporating other hysteresis mechanisms, in single-pore filling, liquid insertion into the solid matrix, and cavitation. FINDINGS: Our formula is able to fit and interpret both primary and scanning sorption/desorption isotherms for a variety of adsorbates (noble gases, water, and organics) and porous materials (cement pastes, dental enamels, porous glasses, carbon black and nanotubes), including cases with broad pore-size distributions and large hysteresis. It allows quantification of the prevalence of percolating macropores in the material, even though these pores are never filled during the sorption experiments. A distinct bump in sorption isotherms is explained as a lowering of the barrier to nucleation of the vapor phase with a universal temperature scaling.