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This review examines the roles of large language models (LLMs) and autonomous agents in chemistry, exploring advancements in molecule design, property prediction, and synthesis automation.
Surface-capping agents—for example, amphiphilic surfactant molecules, water-soluble polymers, or polyelectrolytes—play a critical role during polymerization reactions for both the formation and stability of colloidal polymer particles.
Lithium replenishment separators (LRSs) integrating pre-lithiation agents can regenerate degraded lithium cathodes via facile reassembly with a fresh anode and the LRS. A persistent challenge is the formation of gas or solid residues during pre-lithiation. To address this, for the first time, we develop an LRS based on a molecularly engineered dilithium salt of tetrafluorohydroquinone, which compensates for lithium loss while generating decomposition products that dissolve in the electrolyte as a favorable additive, without forming gas or solid residues, thus offering a green route for lithium compensation. A pristine LiFePO 4 ‖graphite full cell with the LRS exhibits 9.3% higher overall capacity than a polypropylene separator (PPS) cell after 50 cycles at 0.5C, and the degraded LiFePO 4 ‖graphite full cell incorporating this LRS achieves a 44.9% higher capacity than the PPS-based cell after 200 cycles at 0.5C. Our LRS demonstrates strong potential for high-performance lithium-ion batteries and spent battery regeneration.
Magnetic nanoparticles have recently been very attractive for biomedical applications. In this study, we have synthesized ferrite nanoparticles for application as contrast agents in MRI experiments. Fe{sub 3}O{sub 4} and MnFe{sub 2}O{sub 4} spinel ferrites with a mean size of 11-12 nm, were prepared by a modified polyol route in commercially available polyethylene glycol with molecular weight 600 (PEG-600). The reaction takes place in the presence of water soluble and non-toxic tri-block copolymer known as Pluronic registered F-127 (PEO{sub 100}-PPO{sub 65}-PEO{sub 100}). The nanoparticles have saturation magnetization values of 52 and 68 emu/g for MnFe{sub 2}O{sub 4} and Fe{sub 3}O{sub 4}, respectively. Both the Fe{sub 3}O{sub 4}, and MnFe{sub 2}O{sub 4} nanoparticles make stable solutions in water known as ferrofluids. Preliminary data demonstrated the capability of these nanoparticles to induce imaging contrast in T{sub 2} weighted MRI experiments, making these materials suitable for biomedical applications such as medical MRI.
Three types of gases, pure argon (99.999%), argon with 2% oxygen, and argon with 2% oxygen and 10% nitrogen were used as operating gases of a direct current atmospheric pressure cold plasma jet to inactivate Staphylococcus aureus (S. aureus) suspended in a liquid. The inactivation efficacies for the plasma jets operating in the three gases decrease from Ar/O{sub 2}(2%) to Ar/O{sub 2}(2%)/N{sub 2}(10%) to pure Ar. Optical emission spectroscopy, electron spin resonance spectroscopy, high performance liquid chromatography, and atomic absorption spectrophotometry were employed to identify and monitor the reactive species in the plasma-liquid system for the three operating gases and revealed the presence of O, {sup 1}O{sub 2}, OH, NO, H{sub 2}O{sub 2}, O{sub 3}, and NO{sub 3}{sup -}/NO{sub 2}{sup -} as well as Cu{sup +}/Cu{sup 2+}. The S. aureus inactivation results indicate that atomic oxygen (O) is the key inactivation agent, while other species play a lesser role in the inactivation progress studied here.
In the present work, the prospects of ZnS:Mn nanocrystals capped with L- serine, a bio-compatible amino acid, synthesized by wet chemical route, as efficient fluorescent probes for plant cell biological studies have been investigated. The present synthesis route using bio-compatible material is a low cost and easy to control method. The colloidal stability of the capped nano crystals is very good as they remain stable without settling down for long time. It is observed that L- serine significantly modifies the structural and optical characteristics of the ZnS:Mn nanocrystals and hence is suitable as a bio-compatible capping agent. The structural properties of L- serine capped nanocrystals were investigated by XRD technique. The size of the L- serine capped ZnS:Mn nanocrystals is found to be around 2 nm . The optical characterization of the nanocrystals was carried out on the basis of photoluminescence (PL) spectroscopic studies. The intense photoluminescence emission observed around 597nm for L-serine capped ZnS:Mn offers high prospects of applications in bio-imaging fields. The unique optical properties of nanoparticles make them appealing as in vivo and in vitro fluorophores in a variety of biological investigations. In the present study, L-serine capped ZnS:Mn nanocrystals were used as a staining dye in fluorescent microscope for observing cell division, cell structure etc. These nanocrystals were also incorporated into the culture media along with the normal auxin- cytokinin hormone combinations in Murashige and Skoog (MS) medium for micropropagation of Bacopa monnieri Linn. (Brahmi:Scrophulariaceae), an Ayurvedic medicine. The results suggest that L-serine capped ZnS:Mn nanocrystals can act as efficient enhancers towards quick callusing and shoot proliferation.
In this work, we demonstrate how LaF{sub 3} nanoparticles activated with large concentrations (up to 25%) of Nd{sup 3+} ions can simultaneously operate as biologically compatible efficient nanoheaters and fluorescent nanothermometers under single beam (808 nm) infrared laser excitation. Nd{sup 3+}:LaF{sub 3} nanoparticles emerge as unique multifunctional agents that could constitute the first step towards the future development of advanced platforms capable of simultaneous deep tissue fluorescence bio-imaging and controlled photo-thermal therapies.
The electronic relaxation of gadolinium complexes used as MRI contrast agents was studied theoretically by following the short time evolution of zero-field-splitting parameters. The statistical analysis of ab initio molecular dynamics trajectories provided a clear separation between static and transient contributions to the zero-field-splitting. For the latter, the correlation time was estimated at approximately 0.1 ps. The influence of the ligand was also probed by replacing one pendant arm of our reference macrocyclic complex by a bulkier phosphonate arm. In contrast to the transient contribution, the static zero-field-splitting was significantly influenced by this substitution.
We have developed a multi-agent quantum Monte Carlo model to describe the spatial dynamics of multiple majority charge carriers during conduction of electric current in the channel of organic field-effect transistors. The charge carriers are treated by a neglect of diatomic differential overlap Hamiltonian using a lattice of hydrogen-like basis functions. The local ionization energy and local electron affinity defined previously map the bulk structure of the transistor channel to external potentials for the simulations of electron- and hole-conduction, respectively. The model is designed without a specific charge-transport mechanism like hopping- or band-transport in mind and does not arbitrarily localize charge. An electrode model allows dynamic injection and depletion of charge carriers according to source-drain voltage. The field-effect is modeled by using the source-gate voltage in a Metropolis-like acceptance criterion. Although the current cannot be calculated because the simulations have no time axis, using the number of Monte Carlo moves as pseudo-time gives results that resemble experimental I/V curves.
Currently, in medical ultrasound contrast agent (UCA) imaging the second harmonic scattering of the microbubbles is regularly used. This scattering is in competition with the signal that is caused by nonlinear wave propagation in tissue. It was reported that UCA imaging based on the third or higher harmonics, i.e. “superharmonic” imaging, shows better contrast. However, the superharmonic scattering has a lower signal level compared to e.g. second harmonic signals. This study investigates the contrast-to-tissue ratio (CTR) and signal to noise ratio (SNR) of superharmonic UCA scattering in a tissue/vessel mimicking phantom using a real-time clinical scanner. Numerical simulations were performed to estimate the level of harmonics generated by the microbubbles. Data were acquired with a custom built dual-frequency cardiac phased array probe. Fundamental real-time images were produced while beam formed radiofrequency (RF) data was stored for further offline processing. The phantom consisted of a cavity filled with UCA surrounded by tissue mimicking material. The acoustic pressure in the cavity of the phantom was 110 kPa (MI = 0.11) ensuring non-destructivity of UCA. After processing of the acquired data from the phantom, the UCA-filled cavity could be clearly observed in the images, while tissue signals were suppressed at or below the noise floor. The measured CTR values were 36 dB, >38 dB, and >32 dB, for the second, third, and fourth harmonic respectively, which were in agreement with those reported earlier for preliminary contrast superharmonic imaging. The single frame SNR values (in which ‘signal’ denotes the signal level from the UCA area) were 23 dB, 18 dB, and 11 dB, respectively. This indicates that noise, and not the tissue signal, is the limiting factor for the UCA detection when using the superharmonics in nondestructive mode.
We propose porous silicon nanoparticles (PSi NPs) with natural oxide coating as biocompatible and bioresorbable contrast agents for magnetic resonant imaging (MRI). A strong shortening of the transversal proton relaxation time (T{sub 2}) was observed for aqueous suspensions of PSi NPs, whereas the longitudinal relaxation time (T{sub 1}) changed moderately. The longitudinal and transversal relaxivities are estimated to be 0.03 and 0.4 l/(g·s), respectively, which are promising for biomedical studies. The proton relaxation is suggested to undergo via the magnetic dipole-dipole interaction with Si dangling bonds on surfaces of PSi NPs. MRI experiments with phantoms have revealed the remarkable contrasting properties of PSi NPs for medical diagnostics.
Dehydration of muscle tissue in vitro under the action of biologically compatible hyperosmotic agents is studied using a laser terahertz spectrometer in the frequency range from 0.25 to 2.5 THz. Broadband terahertz absorption and reflection spectra of the bovine skeletal muscle tissue were obtained under the action of glycerol, polyethylene glycol with the molecular weight 600 (PEG-600), and propylene glycol. The presented results are proposed for application in developing the methods of image contrast enhancement and increasing the depth of biological tissue probing with terahertz radiation. (laser biophotonics)
A rise in resistance to current antifungals necessitates strategies to identify alternative sources of effective fungicides. We report the discovery of poacic acid, a potent antifungal compound found in lignocellulosic hydrolysates of grasses. Chemical genomics using Saccharomyces cerevisiae showed that loss of cell wall synthesis and maintenance genes conferred increased sensitivity to poacic acid. Morphological analysis revealed that cells treated with poacic acid behaved similarly to cells treated with other cell wall-targeting drugs and mutants with deletions in genes involved in processes related to cell wall biogenesis. Poacic acid causes rapid cell lysis and is synergistic with caspofungin and fluconazole. The cellular target was identified; poacic acid localized to the cell wall and inhibited β-1,3-glucan synthesis in vivo and in vitro, apparently by directly binding β-1,3-glucan. Through its activity on the glucan layer, poacic acid inhibits growth of the fungi Sclerotinia sclerotiorum and Alternaria solani as well as the oomycete Phytophthora sojae. A single application of poacic acid to leaves infected with the broad-range fungal pathogen S. sclerotiorum substantially reduced lesion development. In conclusion, the discovery of poacic acid as a natural antifungal agent targeting β-1,3-glucan highlights the potential side use of products generated in the processing of renewable biomass toward biofuels as a source of valuable bioactive compounds and further clarifies the nature and mechanism of fermentation inhibitors found in lignocellulosic hydrolysates.
A wetting agent used to control foaming in the Chemical Processing Cell at the Defense Waste Processing Facility degrades to form compounds that could volatilize to form vapor exceeding the lower flammability limit. Three identified components of concern were hexamethyl disiloxane, trimethyl silanol, and propanal. Analytical methods were developed and implemented on a real waste sample to monitor degradation products. In this work, using standards, an extraction method with dichloromethane and analysis by gas chromatography-mass spectrometry and hydrogen nuclear magnetic resonance was developed. Both methods had detection limits less than 1 mg/L for the analytes.
The Small Magellanic Cloud (SMC) provides a unique laboratory for the study of the lifecycle of dust given its low metallicity ({approx}1/5 solar) and relative proximity ({approx}60 kpc). This motivated the SAGE-SMC (Surveying the Agents of Galaxy Evolution in the Tidally Stripped, Low Metallicity Small Magellanic Cloud) Spitzer Legacy program with the specific goals of studying the amount and type of dust in the present interstellar medium, the sources of dust in the winds of evolved stars, and how much dust is consumed in star formation. This program mapped the full SMC (30 deg{sup 2}) including the body, wing, and tail in seven bands from 3.6 to 160 {mu}m using IRAC and MIPS on the Spitzer Space Telescope. The data were reduced and mosaicked, and the point sources were measured using customized routines specific for large surveys. We have made the resulting mosaics and point-source catalogs available to the community. The infrared colors of the SMC are compared to those of other nearby galaxies and the 8 {mu}m/24 {mu}m ratio is somewhat lower than the average and the 70 {mu}m/160 {mu}m ratio is somewhat higher than the average. The global infrared spectral energy distribution (SED) shows that the SMC has approximately 1/3 the aromatic emission/polycyclic aromatic hydrocarbon abundance of most nearby galaxies. Infrared color-magnitude diagrams are given illustrating the distribution of different asymptotic giant branch stars and the locations of young stellar objects. Finally, the average SED of H II/star formation regions is compared to the equivalent Large Magellanic Cloud average H II/star formation region SED. These preliminary results will be expanded in detail in subsequent papers.
We investigate the infrared (IR) properties of cool, evolved stars in the Small Magellanic Cloud (SMC), including the red giant branch (RGB) stars and the dust-producing red supergiant (RSG) and asymptotic giant branch (AGB) stars using observations from the Spitzer Space Telescope Legacy program entitled 'Surveying the Agents of Galaxy Evolution in the Tidally Stripped, Low Metallicity SMC', or SAGE-SMC. The survey includes, for the first time, full spatial coverage of the SMC bar, wing, and tail regions at IR wavelengths (3.6-160 {mu}m). We identify evolved stars using a combination of near-IR and mid-IR photometry and point out a new feature in the mid-IR color-magnitude diagram that may be due to particularly dusty O-rich AGB stars. We find that the RSG and AGB stars each contribute {approx}20% of the global SMC flux (extended + point-source) at 3.6 {mu}m, which emphasizes the importance of both stellar types to the integrated flux of distant metal-poor galaxies. The equivalent SAGE survey of the higher-metallicity Large Magellanic Cloud (SAGE-LMC) allows us to explore the influence of metallicity on dust production. We find that the SMC RSG stars are less likely to produce a large amount of dust (as indicated by the [3.6] - [8] color). There is a higher fraction of carbon-rich stars in the SMC, and these stars appear to reach colors as red as their LMC counterparts, indicating that C-rich dust forms efficiently in both galaxies. A preliminary estimate of the dust production in AGB and RSG stars reveals that the extreme C-rich AGB stars dominate the dust input in both galaxies, and that the O-rich stars may play a larger role in the LMC than in the SMC.
We present an overview of the HERschel Inventory of The Agents of Galaxy Evolution (HERITAGE) in the Magellanic Clouds project, which is a Herschel Space Observatory open time key program. We mapped the Large Magellanic Cloud (LMC) and Small Magellanic Cloud (SMC) at 100, 160, 250, 350, and 500 {mu}m with the Spectral and Photometric Imaging Receiver (SPIRE) and Photodetector Array Camera and Spectrometer (PACS) instruments on board Herschel using the SPIRE/PACS parallel mode. The overriding science goal of HERITAGE is to study the life cycle of matter as traced by dust in the LMC and SMC. The far-infrared and submillimeter emission is an effective tracer of the interstellar medium (ISM) dust, the most deeply embedded young stellar objects (YSOs), and the dust ejected by the most massive stars. We describe in detail the data processing, particularly for the PACS data, which required some custom steps because of the large angular extent of a single observational unit and overall the large amount of data to be processed as an ensemble. We report total global fluxes for the LMC and SMC and demonstrate their agreement with measurements by prior missions. The HERITAGE maps of the LMC and SMC are dominated by the ISM dust emission and bear most resemblance to the tracers of ISM gas rather than the stellar content of the galaxies. We describe the point source extraction processing and the criteria used to establish a catalog for each waveband for the HERITAGE program. The 250 {mu}m band is the most sensitive and the source catalogs for this band have {approx}25,000 objects for the LMC and {approx}5500 objects for the SMC. These data enable studies of ISM dust properties, submillimeter excess dust emission, dust-to-gas ratio, Class 0 YSO candidates, dusty massive evolved stars, supernova remnants (including SN1987A), H II regions, and dust evolution in the LMC and SMC. All images and catalogs are delivered to the Herschel Science Center as part of the community support aspects of the project. These HERITAGE images and catalogs provide an excellent basis for future research and follow up with other facilities.
Accurate models of real quantum systems are important for investigating their behaviour, yet are difficult to distil empirically. Here, we report an algorithm—the quantum model learning agent (QMLA)—to reverse engineer Hamiltonian descriptions of a target system. We test the performance of QMLA on a number of simulated experiments, demonstrating several mechanisms for the design of candidate Hamiltonian models and simultaneously entertaining numerous hypotheses about the nature of the physical interactions governing the system under study. QMLA is shown to identify the true model in the majority of instances, when provided with limited a priori information, and control of the experimental setup. Our protocol can explore Ising, Heisenberg and Hubbard families of models in parallel, reliably identifying the family which best describes the system dynamics. We demonstrate QMLA operating on large model spaces by incorporating a genetic algorithm to formulate new hypothetical models. The selection of models whose features propagate to the next generation is based upon an objective function inspired by the Elo rating scheme, typically used to rate competitors in games such as chess and football. In all instances, our protocol finds models that exhibit F 1 score ≥ 0.88 when compared with the true model, and it precisely identifies the true model in 72% of cases, whilst exploring a space of over 250 000 potential models. By testing which interactions actually occur in the target system, QMLA is a viable tool for both the exploration of fundamental physics and the characterisation and calibration of quantum devices.