Search for: All records

Mechanical size reduction is a critical pretreatment for hydrometallurgical recovery of valuable metals in electronic waste. The particle size resulting from milling ranges from a few micrometers to a few millimeters, presenting challenges of achieving sufficient leaching percolation in portions occupied by fine particles. This work investigates the hydrodynamics of percolation through micrometer-sized fine particle beds by using many-body dissipative particle dynamics flow simulations. The results show that higher effective pore size resulting from high aspect-ratio particle packing contributes to higher permeability than spherical particle packing. Increasing surface wettability enhances maximum saturation rates but reduces permeability. Moreover, increasing tortuosity negatively impacts permeability and the degree of reduction in permeability caused by increased surface wettability decreases with increasing tortuosity. These findings imply possible complex relationships between tortuosity, pore size, and surface wettability that collectively impact percolation in loosely packed fine particle beds and can be used to guide improvement in pretreatment. 

Amber is a molecular dynamics (MD) software package first conceived by Peter Kollman, his lab and collaborators to simulate biomolecular systems. The pmemd module is available as a serial version for central processing units (CPUs), NVIDIA and Advanced Micro Devices (AMD) graphics processing unit (GPU) versions as well as Message Passing Interface (MPI) parallel versions. Advanced capabilities include thermodynamic integration, replica exchange MD and accelerated MD methods. A brief update to the software and recently added capabilities is described in this Application Note. 

Abstract The dynamics of methane (CH₄) cycling in high-latitude peatlands through different pathways of methanogenesis and methanotrophy are still poorly understood due to the spatiotemporal complexity of microbial activities and biogeochemical processes. Additionally, long-termin situmeasurements within soil columns are limited and associated with large uncertainties in microbial substrates (e.g. dissolved organic carbon, acetate, hydrogen). To better understand CH₄cycling dynamics, we first applied an advanced biogeochemical model,ecosys, to explicitly simulate methanogenesis, methanotrophy, and CH₄transport in a high-latitude fen (within the Stordalen Mire, northern Sweden). Next, to explore the vertical heterogeneity in CH₄cycling, we applied the PCMCI/PCMCI+ causal detection framework with a bootstrap aggregation method to the modeling results, characterizing causal relationships among regulating factors (e.g. temperature, microbial biomass, soil substrate concentrations) through acetoclastic methanogenesis, hydrogenotrophic methanogenesis, and methanotrophy, across three depth intervals (0–10 cm, 10–20 cm, 20–30 cm). Our results indicate that temperature, microbial biomass, and methanogenesis and methanotrophy substrates exhibit significant vertical variations within the soil column. Soil temperature demonstrates strong causal relationships with both biomass and substrate concentrations at the shallower depth (0–10 cm), while these causal relationships decrease significantly at the deeper depth within the two methanogenesis pathways. In contrast, soil substrate concentrations show significantly greater causal relationships with depth, suggesting the substantial influence of substrates on CH₄cycling. CH₄production is found to peak in August, while CH₄oxidation peaks predominantly in October, showing a lag response between production and oxidation. Overall, this research provides important insights into the causal mechanisms modulating CH₄cycling across different depths, which will improve carbon cycling predictions, and guide the future field measurement strategies. 

An extended population balance model (PBM) and a deep learning-based enhanced deep neural operator (DNO+) model are introduced for predicting particle size distribution (PSD) of comminuted biomass through a large knife mill. Experimental tests using corn stalks with varied moisture contents, mill blade speeds, and discharge screen sizes are conducted to support model development. A novel mechanism in the extended PBM allows for including additional input parameters such as moisture content, which is not possible in the original PBM. The DNO+ model can include influencing factors of different data types such as moisture content and discharge screen size, which significantly extends the engineering applicability of the standard DNO model that only admits feed PSD and outcome PSD. Test results show that both models are remarkably accurate in the calibration or training parameter space and can be used as surrogate models to provide effective guidance for biomass preprocessing design. 

The molten sand that is a mixture of calcia, magnesia, alumina and silicate, known as CMAS, is characterized by its high viscosity, density and surface tension. The unique properties of CMAS make it a challenging material to deal with in high-temperature applications, requiring innovative solutions and materials to prevent its buildup and damage to critical equipment. Here, we use multiphase many-body dissipative particle dynamics simulations to study the wetting dynamics of highly viscous molten CMAS droplets. The simulations are performed in three dimensions, with varying initial droplet sizes and equilibrium contact angles. We propose a parametric ordinary differential equation (ODE) that captures the spreading radius behaviour of the CMAS droplets. The ODE parameters are then identified based on the physics-informed neural network (PINN) framework. Subsequently, the closed-form dependency of parameter values found by the PINN on the initial radii and contact angles are given using symbolic regression. Finally, we employ Bayesian PINNs (B-PINNs) to assess and quantify the uncertainty associated with the discovered parameters. In brief, this study provides insight into spreading dynamics of CMAS droplets by fusing simple parametric ODE modelling and state-of-the-art machine-learning techniques.