jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Wenjin Wu | Aleš Leonardis | Linjiang Chen | Jianbo Jiao
Source: ArXiv.org (article, 2026-03-06)
Field: Chemistry — Analytical Chemistry

Latent Diffusion-Based 3D Molecular Recovery from Vibrational Spectra Infrared (IR) spectroscopy, a type of vibrational spectroscopy, is widely used for molecular structure determination and provides critical structural information for chemists. However, existing approaches for recovering molecular structures from IR spectra typically rely on one-dimensional SMILES strings or two-dimensional molecular graphs, which fail to capture the intricate relationship between spectral features and three-dimensional molecular geometry. Recent advances in diffusion models have greatly enhanced the ability to generate molecular structures in 3D space. Yet, no existing model has explored the distribution of 3D molecular geometries corresponding to a single IR spectrum. In this work, we introduce IR-GeoDiff, a latent diffusion model that recovers 3D molecular geometries from IR spectra by integrating spectral information into both node and edge representations of molecular structures. We evaluate IR-GeoDiff from both spectral and structural perspectives, demonstrating its ability to recover the molecular distribution corresponding to a given IR spectrum. Furthermore, an attention-based analysis reveals that the model is able to focus on characteristic functional group regions in IR spectra, qualitatively consistent with common chemical interpretation practices. Infrared spectroscopy ; Infrared ; Spectral line ; Molecular model ; Molecular dynamics ; Molecule ; Molecular vibration Spectroscopy and Chemometric Analyses ; Spectroscopy and Quantum Chemical Studies ; Molecular spectroscopy and chirality
Authors: Fatima Zohra Sache | fatima zohra Batana | Boubakeur Saidat
Source: Analytical Methods in Environmental Chemistry Journal (article, 2026-03-01)
Field: Chemistry — Analytical Chemistry

Analytical study of codeine adsorption using a molecularly imprinted polymer prepared by Fenton-initiated polymerization This research used codeine as the template molecule to create a bulk molecularly imprinted polymer (MIP), with the Fenton reagent serving as the initiator. Ethylene glycol dimethacrylate (EGDMA) was used as the crosslinking agent, and methacrylic acid (MAA) functioned as the monomer. Adsorption procedure obtained by UV-Visible spectrophotometer. Various techniques were employed to characterize the polymers produced, including scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FT-IR), differential scanning calorimetry (DSC), differential thermal analysis (DTA), and thermogravimetric analysis (TGA). The FT-IR data showed clear distinctions between the MIP and the non-imprinted polymer (NIP), validating the successful creation of specific recognition sites. The loss or alteration of characteristic peaks after template removal provided further evidence of binding-cavity formation. Based on SEM observations, the MIP exhibited a rougher, more porous surface than the NIP, which promotes greater adsorption. The thermal analysis indicated that the MIP had higher decomposition temperatures, reflecting enhanced thermal stability and a more robust cross-linked structure. Batch adsorption experiments revealed a maximum adsorption capacity of 111.98 mg g⁻¹, with adsorption behavior well described by the Langmuir isotherm (R² > 0.95) and pseudo-second-order kinetics (R² ≈ 0.99), indicating a strong affinity and significant adsorption capacity. The imprinting factor of 1.83 demonstrated that the presence of codeine-specific binding sites in the MIP nearly doubled the adsorption capacity compared to the NIP, thereby confirming the effectiveness of the molecular imprinting process. Thermodynamic analysis indicated spontaneous and exothermic adsorption with ΔH° = –24.674 kJ mol⁻¹ and ΔG° ranging from –11.04 to –8.88 kJ mol⁻¹. Ethylene glycol dimethacrylate ; Thermogravimetric analysis ; Molecularly imprinted polymer ; Differential scanning calorimetry ; Adsorption ; Methacrylic acid ; Polymer ; Polymerization ; Thermal stability Analytical chemistry methods development ; Adsorption and biosorption for pollutant removal ; Analytical Chemistry and Chromatography
Authors: Jin Yang | Jie Zhu | Alan J. H. McGaughey | Wee‐Liat Ong
Source: Advanced Science (article, 2026-02-04)
Field: Materials Science — Materials Chemistry

Two Distinct Phonon Wave Effects Control Thermal Transport across the Coherent–Incoherent Regime in Superlattices Superlattices composed of nanometer-thick constituent layers with smooth interfaces exhibit a minimum in their cross-plane thermal conductivity as the period thickness is increased, marking a transition from coherent to incoherent phonon transport. Previous attempts to explain this minimum using the phonon Boltzmann transport equation (BTE) required an ad hoc diffuse interface scattering model due to the BTE's inherent particle-based framework. We apply the phonon Wigner transport equation (WTE) to study superlattices with smooth interfaces, a framework that inherently includes both the particle-like (i.e., population-channel) and wave-like (i.e., coherence-channel) contributions to thermal conductivity. Our results reveal that the WTE coherence channel is responsible for the thermal conductivity increase in the incoherent regime. The two distinct phonon wave effects in superlattices-the coherent transport induced by wave interference at the interfaces and the WTE coherence-channel transport enabled by tunneling between phonon modes-are examined in detail, along with their connection to the interfacial vibrational modes. Phonon ; Boltzmann equation ; Thermal conductivity ; Superlattice ; Quantum tunnelling ; Scattering ; Coherence (philosophical gambling strategy) ; Phonon scattering Thermal properties of materials ; Advanced Thermoelectric Materials and Devices ; Thermography and Photoacoustic Techniques
Authors: D. Shen | G. Dehm
Source: MPG.PuRe (Max Planck Society) (article, 2026-02-23)
Field: Materials Science — Materials Chemistry

Basic concepts of grain-boundary structure and phase behavior: From theory and experiments to material properties Understanding and controlling structure-processing-properties-performance relationships form the central pillar of materials science and engineering.Formation of phases and evolution of material imperfections (defects) provides the two primary features of a system that enables control of these relationships.Although the impact of imperfections such as dislocations or grain boundaries on material properties has been explored quite deeply, little is known about the thermodynamic phases of the defects themselves.In recent decades, a growing appreciation for the occurrence of phase transformations of surfaces and grain boundaries has emerged.This concept of grain-boundary phase transformation and its impact on properties is at the core of this issue and introductory article.The thermodynamic fundamentals will be explained, experimental and theoretical tools to uncover grain-boundary phases and related property changes are discussed and applied to different material systems.In addition, we also want to look beyond and introduce the readers to novel findings on phase transformations of other defects, such as dislocations.In several cases, phase transformations of defects have been demonstrated to dramatically affect their properties and in turn, the overall properties of the bulk materials containing them.The additional ability to control materials properties and performance by tailoring both defect distributions and their thermodynamic phase state motivate ongoing theoretical, computational, and experimental efforts to understand and control defect phase behavior. Material properties ; Phase (matter) ; Property (philosophy) ; Grain boundary ; Transformation (genetics) ; Pillar ; Thermodynamic process ; Thermodynamic state Microstructure and mechanical properties ; Microstructure and Mechanical Properties of Steels ; Solidification and crystal growth phenomena
Authors: Jinglan Feng | Jing Zhang | Renjian Liu | Dongtao Tan | Hongjie Zou | Baiming Liang | Manqi Liu | Kuan Liang | Hongxia Xi | ChongXiong Duan | Ting Chen
Source: Environmental chemistry and safety (article, 2026-03-01)
Field: Materials Science — Materials Chemistry

Nanoscale hierarchically porous metal-organic frameworks: Reverse microemulsion synthesis and enhanced iodine capture Radioactive iodine constitutes a critical and persistent contaminant in nuclear waste management and environmental remediation. Nanoscale hierarchically porous metal-organic frameworks (NH-MOFs) exhibit considerable potential for iodine removal. However, the synthesis of NH-MOFs with tunable porosity and high stability remains an immense challenge. In this study, bimetallic nanoscale hierarchically porous Zn/Co-MOFs were synthesized via a reverse microemulsion method. The resulting nanoscale hierarchically porous Zn/Co-MOFs were characterized using a complementary combination of X-ray powder diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), nitrogen adsorption-desorption isotherms, and thermogravimetric analysis (TGA). These characterization results confirmed that the crystal size, pore size, and number of unsaturated metal sites in the nanoscale hierarchically porous Zn/Co-MOFs (Zn/Co-MOF_A<i>n</i>) could be easily tuned by controlling the microemulsion parameters (e.g., the aqueous-to-oil ratio and surfactant concentration). The as-synthesized Zn/Co-MOF_A<i>n</i> exhibited excellent iodine adsorption capacities (iodine vapor: 6.55 g/g; liquid-phase iodine: 585 mg/g) owing to the combined effects of shortened diffusion distances and hierarchical porosity. This work highlights the potential of Zn/Co-MOFs as high-performance and scalable adsorbents for radioactive iodine remediation. Microemulsion ; Nanoscopic scale ; Bimetallic strip ; Thermogravimetric analysis ; Porosity ; Transmission electron microscopy ; Adsorption ; Scanning electron microscope Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies
Authors: D. V. Hlushkova | V.M. Volchuk | V.M. Ragulin | M.A. Kanibekova
Source: Voprosy atomnoj nauki i tehniki. Seriâ âderno-fizičeskie issledovaniâ (article, 2026-01-30)
Field: Materials Science — Materials Chemistry

ACHIEVING AN OPTIMAL BALANCE OF PROPERTIES IN 40KHMFA STEEL USING A MULTIFRACTAL APPROACH The resistance of 40KhMFA steel to sulfide stress cracking (SSC) was investigated for the production of dualpurpose pipes with enhanced strength and corrosion resistance through optimization of heat treatment regimes. The effect of quenching followed by long-term tempering (from 660 to 740 °C in 20 °C increments) for 5, 30, 60, and 90 min on changes in mechanical properties was studied. Structural evaluation after heat treatment was performed using multifractal analysis. Multifractal parameters (D0, Δ, K, Δf) effectively describe structural transformations in terms of heterogeneity, self-similarity, and ordering of the acicular bainitic-martensitic structure, correlating with properties: a decrease in D0 increases ductility, while increases in Δ and K contribute to higher strength. With increasing tempering duration, acicular morphology is retained, but carbide coarsening occurs. Regression models with high R² values were developed, enabling the prediction of mechanical properties based on multifractal characteristics. The results confirm the superiority of the multifractal approach over traditional quantitative metallographic methods for non-destructive monitoring of structural degradation (corrosion, fatigue) and optimization of heat treatment. The proposed approach will enable the integration of digital systems for predicting the service life of pipes and structural elements in nuclear power engineering. Based on the need to ensure a high level of mechanical properties, the recommended tempering regime for 40KhMFA pipe steel is (700 ± 10) °C with a holding time of 90 min. Tempering ; Multifractal system ; Carbide ; Quenching (fluorescence) ; Stress (linguistics) ; Structural material ; Austenite ; Corrosion Material Properties and Failure Mechanisms ; Hydrogen embrittlement and corrosion behaviors in metals ; Fatigue and fracture mechanics
Authors: Z. Z. Gan | Xuanzhao Gao | Yuqing Li
Source: ArXiv.org (article, 2026-01-06)
Field: Materials Science — Materials Chemistry

An O(N) quasi-Ewald splitting method for nanoconfined electrostatics Simulating the dynamics of charged particles in quasi-two-dimensional (quasi-2D) nanoconfined systems presents a significant computational challenge due to the long-range nature of electrostatic interactions and the geometric anisotropy. To address this, we introduce a novel quasi-Ewald splitting strategy tailored for particle-based simulations in such geometry. Our splitting strategy seamlessly integrates a collection of advanced numerical techniques, including optimal quadrature rules [L. N. Trefethen, SIAM Rev. 64(1)(2022), pp.132-150], fast pairwise kernel summation methods [S. Jiang and L. Greengard, Commun. Comput. Phys. 31(1)(2022), pp.1-26], and the random batch method with importance sampling in k-space [S. Jin, L. Li, Z. Xu et al., SIAM J. Sci. Comput. 43(4)(2021), pp.B937-B960]. The resulting algorithm achieves an O(N) overall computational complexity, where N denotes the total number of confined particles. Simulations of several prototype systems validate the accuracy and efficiency of our method. Furthermore, we present numerical observations specifically related to nanoconfined charged many-body systems, highlighting phenomena such as dielectric boundary effects, anisotropic diffusion, and the structure of the electrical double layer (EDL) under conditions of charge asymmetry. Electrostatics ; Kernel (algebra) ; Molecular dynamics ; Pairwise comparison ; Charge (physics) ; Dielectric ; Boundary value problem ; Nyström method Block Copolymer Self-Assembly ; Electrostatics and Colloid Interactions ; Composite Material Mechanics
Authors: Oleksandr I. Shevchuk | Bohdan V. Vashchenko | Illia O. Doroshenko | Kateryna O. Stepannikova | Vasyl Yu. Hys | Oleksandr V. Karpenko | Oleksandr P. Kozachenko | Artem Cherepakha | Andrii Kozytskyi | Kateryna A. Tolmachova | Serhii Zhersh | Andriy O. Tolmachov | Oleksandr O. Grygorenko
Source: Chemistry - A European Journal (article, 2026-02-21)
Field: Chemistry — Organic Chemistry

Stability of Heteroaromatic Sulfonyl Chlorides and Fluorides Stability of five- and six-membered heteroaromatic sulfonyl halides-essential reactants in various fields of chemistry-has been comprehensively studied. Based on experimental data obtained for 236 representatives (165 of them were specially synthesized for this work for the first time), several decomposition pathways were established, along with the stability trends for each heterocyclic system. These pathways include formal SO<sub>2</sub> extrusion (characteristic of pyridine-2- and pyridine-4-sulfonyl chlorides and most diazine derivatives), hydrolysis by trace water (typical for pyridine-3-sulfonyl chlorides and some azoles), reactions at other functional groups (specific to the substrate), and complex decomposition likely related to the limited stability of the heterocycle itself in the presence of electrophilic moieties (observed for furan, isoxazole, and some isothiazole derivatives). Based on these results, simple rules of thumb are proposed for selecting an appropriate heterocyclic sulfonyl halide to use in chemical synthesis, that is, chloride versus more stable but less reactive fluoride. Sulfonyl ; Decomposition ; Electrophile ; Halide ; Hydrolysis ; Diazine ; Chemical stability Chemical Reaction Mechanisms ; Organic and Inorganic Chemical Reactions ; Structural and Chemical Analysis of Organic and Inorganic Compounds
Authors: Adil Majeed Rather | Sreekiran Pillai | A. Ramesan Nair | Maryam Zarei | Young Jae Kim | Huiqin Ni | Arun K. Kota
Source: Materials Horizons (article, 2026-01-01)
Field: Materials Science — Surfaces, Coatings and Films

Liquid crystal elastomer-based reversible metamorphosis for loss-less droplet manipulation Liquid crystal elastomers (LCEs) are a class of smart materials that combine the anisotropic properties of liquid crystals with the elasticity of polymers, enabling reversible metamorphosis (<i>i.e.</i>, shape transformation) in response to external stimuli. This reversible metamorphosis makes them ideal for many applications including soft robotics, artificial muscles, sensors, actuators, responsive coatings, <i>etc.</i> Prior studies have designed LCE surfaces with superhydrophobicity (<i>i.e.</i>, extreme repellency to high surface tension liquid like water), but the combination of reversible metamorphosis of LCEs with superomniphobicity (<i>i.e.</i>, extreme repellency to both high and low surface tension liquids) is unexplored. In this work, we developed LCE-based superomniphobic surfaces with reversible metamorphosis by laser texturing followed by low surface energy surface modification. Our LCE-based superomniphobic surfaces display extreme repellence to both aqueous and organic liquids as well as reversible metamorphosis due to nematic-isotropic transition of LCE. Utilizing these properties, we demonstrated loss-less manipulation of aqueous and organic liquid droplets, enabling merging, mixing, chemical reaction and microfluidic gating. We envision that our LCE-based superomniphobic surfaces with reversible metamorphosis will pave the way towards a wide range of applications including microfluidic reactors, lab-on-chip technologies, adaptive liquid-handling devices, controlled drug delivery systems <i>etc.</i> Metamorphosis ; Liquid crystal ; Surface tension ; Microfluidics ; Aqueous solution ; Surface energy Surface Modification and Superhydrophobicity ; Advanced Materials and Mechanics ; Pickering emulsions and particle stabilization
Authors: Norihiro Oyama | Yusuke Hara | Takeshi Kawasaki | Kang Kim
Source: arXiv (Cornell University) (article, 2026-04-04)
Field: Materials Science — Materials Chemistry

Potential energy landscape picture of zero-temperature avalanche criticality governing dynamics in supercooled liquids Supercooled liquids are metastable states realized by suppressing crystallization below the melting temperature. While it is well established that their dynamics slow down dramatically and become spatially heterogeneous upon cooling, the microscopic origin of these nontrivial glassy phenomena remains a matter of active debate. In the present study, by means of molecular dynamics simulations, we first demonstrate that nontrivial slow dynamics, such as structural relaxation and dynamical heterogeneity, can be consistently described within a zero-temperature avalanche criticality picture. Since this finding suggests that the potential energy landscape plays a crucial role in determining the dynamics, we further quantify the potential energy landscape from three distinct perspectives. Based on these analyses, we propose a potential-energy-landscape picture of avalanche criticality that is consistent with various previous studies. Our proposed picture explains in a unified manner previously unexplained observations near the mode-coupling transition, such as the saturation of the dynamical susceptibility and the localization of unstable modes in saddle configurations. Energy landscape ; Supercooling ; Criticality ; Metastability ; Potential energy ; Saddle point ; Non-equilibrium thermodynamics ; Relaxation (psychology) Material Dynamics and Properties ; Metallic Glasses and Amorphous Alloys ; Advanced Physical and Chemical Molecular Interactions
Authors: Harshita An Deka | Anam Naseem | Ankur A. Bhansali | Md Fazal Mabood | Krunal M. Gangawane | Shyam S. Sablani
Source: Comprehensive Reviews in Food Science and Food Safety (article, 2026-01-01)
Field: Materials Science — Biomaterials

Phase Change Materials‐Based Biodegradable Packaging for Perishable Food The rising global concern over food waste-particularly from highly perishable commodities-highlights the urgent need for sustainable and reliable cold chain packaging solutions. A substantial quantity of food is wasted every year during supply chain operations due to fluctuations in optimal temperature and moisture conditions. In this regard, phase change material (PCM)-based packaging can be considered a promising option for thermal regulation, as PCMs store and release latent heat during food transport. Although polymer-based (nondegradable) PCM packaging has been used for this purpose in recent years, it contributes to various forms of pollution and associated environmental concerns. Therefore, integrating PCMs with natural and sustainable polymers such as polylactic acid (PLA), starch, alginate, chitosan, and cellulose can help address these environmental issues. This review explores the development and performance of such bio-based PCM packaging systems, with emphasis on their thermal characteristics and encapsulation strategies-including spray drying, electrospinning, cyclodextrin inclusion, liposomes, and hydrogels-and highlights their influence on shell integrity, thermal stability, and PCM leakage prevention. The review also evaluates recent advancements aimed at stabilizing PCMs and the growing shift toward biodegradable packaging approaches. Furthermore, it examines challenges related to scalability and cost-effectiveness, with a specific focus on the Indian context for biodegradable packaging materials in supply chain logistics. Biodegradable PCM-based packaging offers a viable pathway to extending the shelf life of perishable foods, reducing food loss, and supporting a circular economy in the food sector. Food packaging ; Supply chain ; Active packaging ; Polylactic acid ; Phase change ; Shelf life ; Context (archaeology) ; Biodegradable polymer ; Phase-change material Nanocomposite Films for Food Packaging ; Phase Change Materials Research ; Microencapsulation and Drying Processes
Authors: Shen  J. Dillon | Gerhard Dehm
Source: MRS Bulletin (article, 2026-02-01)
Field: Materials Science — Materials Chemistry

Basic concepts of grain-boundary structure and phase behavior: From theory and experiments to material properties Grain boundary with two different phases. Properties like grain growth, conductivity, strength and fracture as well as thermal transport are impacted by grain boundary phases. Schematic created by Pankti Mehta (MPI SusMat) based on a TEM image of Lena Langenohl and atomistic grain boundary structures obtained by atomistic simulations by Tobias Brink (ref.16). Material properties ; Phase (matter) ; Property (philosophy) ; Transformation (genetics) ; Pillar ; Grain boundary ; Thermodynamic process ; Thermodynamic equilibrium Microstructure and mechanical properties ; Solidification and crystal growth phenomena ; Aluminum Alloy Microstructure Properties