Materials Literature
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We present PandaDock, an open-source molecular docking platform implementing flexible-ligand conformational search with analytic gradients, a precomputed affinity grid engine, specialized modules for induced-fit, metal-coordination and tethered docking, and an SE(3)-equivariant graph neural network scoring function tr…
Polylactic acid is increasingly used as a renewable alternative to conventional plastics, but industry growth and diversifying production and recycling pathways create uncertainty about its future material flows and environmental impacts. Here we show how material metabolism and environmental impacts of China’s polyla…
Abstract Elasto-magnetic (EM) sensing enables non-contact estimation of axial tension in ferromagnetic tensile members, yet amplitude-only indicators often suffer from temperature-driven drift, reference-state offsets, and field noise. This paper proposes a laboratory-trained, field-applied pipeline that stabilizes EM…
ABSTRACT The growing application of engineered nanomaterials (NMs) in cancer imaging and therapy highlights the need to better understand their effects on tumors and the tumor microenvironment (TME). Previous studies have reported conflicting findings, suggesting that NMs can either enhance or suppress tumor metastasi…
The accurate prediction of concrete compressive strength is critical for ensuring structural reliability and optimizing material use. Recent advancements in machine learning (ML) offer promising alternatives in improving prediction accuracy and efficiency. However, many studies overlook the critical role of systematic…
Molecular transport through polymer networks, including hydrogels and biological matrices, underpins many applications ranging from water filtration and gas separation to drug delivery and cell culture. Conventional strategies for regulating transport in polymer networks primarily focus on tuning molecular diffusion t…
Real-time lactate monitoring is essential for clinical diagnostics, sports physiology, and industrial bioprocessing, yet conventional enzymatic sensors suffer from limited stability, narrow operational temperature range, and complex fabrication protocols. Herein, we report a robust non-enzymatic electrochemical sensor…
Red mud (RM), a highly alkaline by-product of the alumina refining process, poses significant environmental challenges due to its large-scale accumulation. This study systematically investigates the mechanical performance, thermal resistance, and durability of RM-based cement mortar, evaluating the individual effects…
Abstract This work reports an integrated experimental and theoretical study of polymeric nanogels as tunable colloidal platforms for selenite binding and controlled ion delivery. Three formulations (N600, N3000, and Nmix) form stable colloidal dispersions (120–260 nm) with structure and interfacial properties governed…
Abstract Induced hydrophilicity and oxidation of β-iron disilicide thin films using 300 W microwave Ar plasma for 5–15 min were investigated experimentally and statistically. Plasma diagnostics revealed cold plasma characteristics with a stable electron temperature (0.287–0.283 eV) and a gradually accumulated electron…
This study explores how the vibrational properties of a water molecule change as it becomes part of increasingly larger hydrogen-bonded networks of increasing solvation shells (first, second, and third), simulating environments mimicking liquid water. Using advanced ab initio methods [MP2 and CCSD(T)] and comparing th…
Abstract The d-band center theory has long provided a useful framework for understanding hydrogen adsorption in HER electrocatalysis, yet its predictive capability becomes limited in half-metallic systems where spin asymmetry dominates the electronic structure. In such systems, hydrogen adsorption is expected to depen…
Biostimulants produced through enzymatic hydrolysis are agronomic tools of considerable interest, as they provide an alternative to the use of inorganic fertilisers. In this work, the effect of two biostimulants obtained from brewing industry by-products in greenhouse tomato (Solanum lycopersicum Mill. cv. Mina) crop…
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Two-photon polymerization (2PP) is a cutting-edge technology in additive manufacturing. It is currently the most precise additive manufacturing technique, with the ability to create structures with features below 100 nm. To achieve such precision, an ultra-short pulsed laser is focused into a photoresist that is trans…
ABSTRACT The bottom‐up strategy shows great potential to build up environmentally benign gasoline‐range isoparaffins directly from syngas. Herein, we report that Fe‐substituted MFI zeolite could significantly enhance the selective formation of gasoline in comparison to the conventional MFI and extra‐framework Fe‐modif…
This paper proposes a general methodology for the application of the classical plastic limit analysis to polymer materials with a unified physical model. The classical plastic limit analysis is based on the assumption of a perfectly plastic material model which is mostly expressed by separated elastic/yielding/plastic…
Abstract Powders consisting of particles with amorphous molecular structure spontaneously agglomerate by particle-particle sintering, altering their flow properties and perceived quality. Sintering is also employed to deliberately form agglomerated powder structures across different industries. Here, we investigate th…
The increasing spread of microplastics and bisphenol A in the environment is a cause for concern regarding the health of all organisms. Their simultaneous presence in the environment causes an interaction about which little is still known. This study adds information to our previous research focusing on the interactio…
BACKGROUND: Li reaction to selectively destroy tumor cells. Unlike conventional radiation therapy, BNCT facilities rely on fixed beam ports, making patient positioning critical in treatment planning. Current treatment planning, however, depends on manual forward planning using computationally intensive Monte Carlo (MC…