Multifunctional, nanostructured membranes hold immense promise for overcoming permeability-selectivity trade-offs and enhancing membrane durability in challenging molecule separations. Following the fabrication of copolymer membranes, additive manufacturing technologies can introduce reactive inks onto substrates to modify pore wall chemistries. However, large-scale implementation is hindered by a lack of systematic optimization.
View Article and Find Full Text PDFACS Appl Mater Interfaces
September 2024
In response to the escalating demand for flexible devices in applications such as wearables, sensors, and touch panels, there is a need for innovative fabrication approaches for devices made from nanomaterial-based inks. Subsequent to ink deposition, a pivotal stage in device manufacturing typically involves high-temperature sintering, posing challenges for heat-sensitive substrates. Nonthermal plasma jet sintering utilizing an atmospheric pressure dielectric barrier discharge (DBD) plasma jet enables sintering at room temperature and standard pressure, facilitating the sintering of printed nanoparticle films without compromising substrate or film surface integrity.
View Article and Find Full Text PDFShale gas is revolutionizing the U.S. energy and chemical commodity landscape and can ease the transition to a sustainable decarbonized economy.
View Article and Find Full Text PDFMorphogenetic programs coordinate cell signaling and mechanical interactions to shape organs. In systems and synthetic biology, a key challenge is determining optimal cellular interactions for predicting organ shape, size, and function. Physics-based models defining the subcellular force distribution facilitate this, but it is challenging to calibrate parameters in these models from data.
View Article and Find Full Text PDFSustainable energy solutions and electrification are driving increased demand for critical minerals. Unfortunately, current mineral processing techniques are resource intensive, use large quantities of hazardous chemicals, and occur at centralized facilities to realize economies of scale. These aspects of existing technologies are at odds with the sustainability goals driving increased demand for critical minerals.
View Article and Find Full Text PDFMorphogenetic programs direct the cell signaling and nonlinear mechanical interactions between multiple cell types and tissue layers to define organ shape and size. A key challenge for systems and synthetic biology is determining optimal combinations of intra- and inter-cellular interactions to predict an organ's shape, size, and function. Physics-based mechanistic models that define the subcellular force distribution facilitate this, but it is extremely challenging to calibrate parameters in these models from data.
View Article and Find Full Text PDFOptimizing material compositions often enhances thermoelectric performances. However, the large selection of possible base elements and dopants results in a vast composition design space that is too large to systematically search using solely domain knowledge. To address this challenge, a hybrid data-driven strategy that integrates Bayesian optimization (BO) and Gaussian process regression (GPR) is proposed to optimize the composition of five elements (Ag, Se, S, Cu, and Te) in AgSe-based thermoelectric materials.
View Article and Find Full Text PDFHydrofluorocarbon (HFC) refrigerants with zero ozone-depleting potential have replaced chlorofluorocarbons and are now ubiquitous. However, some HFCs have high global warming potential, which has led to calls by governments to phase out these HFCs. Technologies to recycle and repurpose these HFCs need to be developed.
View Article and Find Full Text PDFLithium ion-based batteries are ubiquitous in modern technology due to applications in personal electronics and high-capacity storage for electric vehicles. Concerns about lithium supply and battery waste have prompted interest in lithium recycling methods. The crown ether 12-crown-4 has been studied for its abilities to form stable complexes with lithium ions (Li).
View Article and Find Full Text PDFAccurate force fields are necessary for predictive molecular simulations. However, developing force fields that accurately reproduce experimental properties is challenging. Here, we present a machine learning directed, multiobjective optimization workflow for force field parametrization that evaluates millions of prospective force field parameter sets while requiring only a small fraction of them to be tested with molecular simulations.
View Article and Find Full Text PDFWe introduce a new Python interface for the Cassandra Monte Carlo software, molecular simulation design framework (MoSDeF) Cassandra. MoSDeF Cassandra provides a simplified user interface, offers broader interoperability with other molecular simulation codes, enables the construction of programmatic and reproducible molecular simulation workflows, and builds the infrastructure necessary for high-throughput Monte Carlo studies. Many of the capabilities of MoSDeF Cassandra are enabled via tight integration with MoSDeF.
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