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A combination of generalization in neural networks and fast data pipelines enables comprehensive sampling coverage and co-adsorption effects in heterogeneous catalyst models.
Lithium/sodium metal batteries (LMBs/SMBs) possess immense potential for various applications due to their high energy density. Nevertheless, LMBs/SMBs are highly susceptible to the detrimental effects of an unstable solid electrolyte interphase (SEI) and dendrites during practical applications, particularly pronounced in low-temperature environments. Furthermore, sluggish ion transportation further compromises the cycling stability of LMBs/SMBs at low temperatures. To achieve stable operation of LMBs/SMBs at low temperatures, researchers have made numerous efforts including electrolyte optimization aimed at creating stable SEIs and suppressing the metal dendrites under low temperature conditions. Despite the significant advancements made recently in the liquid electrolyte design, there remains considerable hurdle in electrolyte engineering for practical low-temperature, high energy density LMBs/SMBs, calling for a profound comprehension of the intricate interplay between the electrochemical reaction kinetics and electrolyte compositions. Here, this review provides a thorough overview of various strategies in optimizing liquid electrolytes covering weakly solvating electrolytes, concentration-designed electrolytes, and solvation structure-designed electrolytes, to address the challenges faced by LMBs/SMBs at low temperatures, including slow reaction kinetics and the difficulties in Li + /Na + solvation/desolvation. Furthermore, this review discusses future prospects for the advancement of this field, intending to provide valuable insights and support for subsequent research undertakings.
Correction for ‘A comprehensive approach for elucidating the interplay between 4f n +1 and 4f n 5d 1 configurations in Ln 2+ complexes’ by Maria J. Beltran-Leiva et al. , Chem. Sci ., 2025, 16 , 2024–2033, https://doi.org/10.1039/d4sc05438e.
The global plastic waste crisis has increased in severity in recent years: annual plastic production is projected to reach 500 million metric tons by 2025, and plastic waste accumulation is expected to surpass 12 billion metric tons. Despite these growing volumes, only ∼9% of plastic waste is currently recycled; the majority is either landfilled, incinerated, or mismanaged, contributing to escalating greenhouse gas emissions—from 1.7 Gt carbon dioxide equivalent (CO 2 -eq.) in 2015 to an estimated 6.5 Gt CO 2 -eq. by 2050—and physical environmental pollution. This review provides a comprehensive overview of advanced plastic upcycling strategies to address this issue and recover value from diverse plastic waste streams. Recent developments in solvent-based dissolution, chemical depolymerization, and thermochemical conversions are examined for major plastic types, including polyolefins, polycondensation polymers, and PVC. Underlying reaction pathways, catalyst designs, and processing parameters that govern product selectivity, efficiency, and conversion yields are discussed in depth. Emerging techniques such as microwave-assisted depolymerization, tandem catalysis, and co-processing approaches are highlighted for their potential to enhance efficiency under milder conditions. Emphasis is also placed on the production of high-value products such as monomers, naphtha-range hydrocarbons, and syngas, and discussion is provided on catalyst stability, contaminant removal, scalability, life cycle effects on the environment, and technoeconomic viability. Finally, the review outlines future research directions focused on catalyst innovation, integrated process design, supportive policy frameworks, and interdisciplinary collaboration. All recommendations are aimed at accelerating large-scale implementation of plastic upcycling technologies and advancing the global circular plastics economy.
The Organisation for Economic Co-operation and Development (OECD) Nuclear Energy Agency (NEA) Working Party on International Nuclear Data Evaluation Co-operation (WPEC) subgroup (SG) 50 was formed in 2020 to develop an automatically readable, comprehensive and curated experimental nuclear reaction database. This database is called MEDUSAL (Machine-readable Experimental Data User Application & Library), and will draw from EXFOR. The EXFOR database preserves experimental nuclear reaction data true to its original documentation and information from the authors of the data. MEDUSAL will deviate from EXFOR by storing additional information from users of the data for their fields of work (evaluation, model development, validation, etc.). This includes expert judgment on the data sets, identification of data points as outliers, renormalization of the data to the newest monitor reactions, and estimations of missing uncertainty sources. The format for MEDUSAL is being developed to enable easy automatic parsing of large amounts of data. Here, we will summarize the use cases, high-level requirements and first steps towards developing the database MEDUSAL and the API to access it.
Accessibility in a geo-spatial context refers to the ease of reaching a variety of opportunities from a given location. Accessibility theories (and resulting metrics) have traditionally focused on quantifying access to specific opportunities (such as jobs), or focused on specific modes (such as car, bike, etc.). Such approaches often fall short of providing a comprehensive picture of the true accessibility potential of a location as a combination of multiple modes to multiple types of destinations. Addressing this drawback, a novel metric labeled the ‘Mobility Energy Productivity (MEP) Metric’ was developed at the National Renewable Energy Laboratory to quantify the mobility potential of a location to connect people to goods, services, and employment using a variety of modes, while accounting for time, energy, and affordability. The MEP metric has been integrated with advance travel behavior models to compute the changes in mobility potential for various future scenarios, such as introduction of automated vehicles, and/or electric vehicles—but does so at the aggregate, or average-citizen level. The MEP in its initial iteration is not customized to the particular socio-economic contingents, or even to an individual whose modal availability or pattern of trip making may substantially differ from the average. Addressing this gap, this research effort extends the MEP framework from a static state to a more tailored and dynamic state, one in which an individual, or group can customize the metric for their unique characteristics, such as modes, activity patterns, and time-of-day preferences. The extended MEP metric framework can now be integrated to assess the customized mobility energy productivity of an individual.
A comprehensive study of nonstoichiometry titanium oxide thin films (TiO{sub x}, 0.3{<=}x{<=}2) prepared by ion beam deposition technique is reported. The physical properties of the material are studied by ultraviolet and x-ray photoelectron, Raman, and Fourier transform infrared spectroscopies, and atomic force microscopy. An abrupt transition from metallic characteristics to a wide gap semiconductor is observed in a very narrow range of oxygen variation. Concomitantly with this change the crystal structure and morphology suffer remarkable physical properties modifications. This transformation is ascribed to surface-volume energy minimization due to the influence of oxygen determining the size of the TiO{sub 2} particles during coalescence.
We present a new model describing the irradiation of semiconductors with ultrashort laser pulses. Based on the earlier developed multiple rate equation [Rethfeld, Phys. Rev. Lett. 92, 187401 (2004)], the model additionally includes the interaction of electrons with the phononic subsystem of the lattice and allows for the direct determination of the conditions for crystal damage. In contrast to commonly used approaches based on the thermodynamic description of the material, our model is applicable to nonequilibrium electronic conditions. Accounting for the dynamic changes in the optical properties of the target (i.e., reflectivity, photoabsorption coefficients), the developed model allows for a comprehensive evaluation of the damage by tracing the changes in the optical parameters, lattice heating and subsequent melting. Our model effectively describes the dynamics of the electronic subsystem and lattice heating and the results are in very good agreement with experimental measurements on the transient reflectivity and the fluence damage threshold of silicon irradiated with a femtosecond laser pulse.
Deterministic Safety Analysis (DSA) is one of the mandatory requirements conducted for Nuclear Power Plant licensing process, with the aim of ensuring safety compliance with relevant regulatory acceptance criteria. DSA is a technique whereby a set of conservative deterministic rules and requirements are applied for the design and operation of facilities or activities. Computer codes are normally used to assist in performing all required analysis under DSA. To ensure a comprehensive analysis, the conduct of DSA should follow a systematic approach. One of the methodologies proposed is the Standardized and Consolidated Reference Experimental (and Calculated) Database (SCRED) developed by University of Pisa. Based on this methodology, the use of Reference Data Set (RDS) as a pre-requisite reference document for developing input nodalization was proposed. This paper shall describe the application of RDS with the purpose of assessing its effectiveness. Two RDS documents were developed for an Integral Test Facility of LOBI-MOD2 and associated Test A1-83. Data and information from various reports and drawings were referred in preparing the RDS. The results showed that by developing RDS, it has made possible to consolidate all relevant information in one single document. This is beneficial as it enables preservation of information, promotes quality assurance, allows traceability, facilitates continuous improvement, promotes solving of contradictions and finally assisting in developing thermal hydraulic input regardless of whichever code selected. However, some disadvantages were also recognized such as the need for experience in making engineering judgments, language barrier in accessing foreign information and limitation of resources. Some possible improvements are suggested to overcome these challenges.
The Nuclear Non-Proliferation Treaty (NPT) is the most important international security arrangement that we have that is protecting the world community and this has been true for many years. But it did not happen by accident, it is a strategic bargain in which 184 states gave up the right forever to acquire the most powerful weapon ever created in exchange for a commitment from the five states allowed to keep nuclear weapons under the NPT (U.S., U.K., Russia, France and China), to share peaceful nuclear technology and to engage in disarmament negotiations aimed at the ultimate elimination of their nuclear stockpiles. The most important part of this is the comprehensive nuclear test ban (CTBT); the thinking by the 184 NPT non-nuclear weapon states was and is that they understand that the elimination of nuclear weapon stockpiles is a long way off, but at least the NPT nuclear weapon states could stop testing the weapons. The CTBT has been ratified by 161 states but by its terms it can only come into force if 44 nuclear potential states ratify; 36 have of the 44 have ratified it, the remaining eight include the United States and seven others, most of whom are in effect waiting for the United States. No state has tested a nuclear weapon-except for complete outlier North Korea-in 15 years. There appears to be no chance that the U.S. Senate will approve the CTBT for ratification in the foreseeable future, but the NPT may not survive without it. Perhaps it is time to consider an interim measure, for the UN Security Council to declare that any future nuclear weapon test any time, anywhere is a 'threat to peace and security', in effect a violation of international law, which in today's world it clearly would be.
A comprehensive ban on nuclear explosive testing is briefly characterized as an arms control initiative related to the Non-Proliferation Treaty. The work of monitoring for nuclear explosions uses several technologies of which the most important is seismology-a physics discipline that draws upon extensive and ever-growing assets to monitor for earthquakes and other ground-motion phenomena as well as for explosions. This paper outlines the basic methods of seismic monitoring within that wider context, and lists web-based and other resources for learning details. It also summarizes the main conclusions, concerning capability to monitor for test-ban treaty compliance, contained in a major study published in March 2012 by the US National Academy of Sciences.
20{sup th} century theories of Quantum Mechanics and Quantum Chemistry are exactly valid only when considered to represent the atomic structures. While considering the more general aspects of atomic combinations these theories fail to explain all the related experimental data from first unadulterated axiomatic principles. According to Quantum Chemistry two valence electrons should repel each other and as such there is no mathematical representation of a strong attractive forces between such valence electrons. In view of these and other insufficiencies of Quantum Chemistry, an Italian-American Scientist Professor Ruggero Maria Santilli during his more than five decades of dedicated and sustained research has denounced the fact that quantum chemistry is mostly based on mere nomenclatures. Professor R M Santilli first formulated the iso-, geno- and hyper- mathematics [1, 2, 3, 4] that helped in understanding numerous diversified problems and removing inadequacies in most of the established and celebrated theories of 20th century physics and chemistry. This involves the isotopic, genotopic, etc. lifting of Lie algebra that generated Lie admissible mathematics to properly describe irreversible processes. The studies on Hadronic Mechanics in general and chemistry in particular based on Santilli’s mathematics[3, 4, 5] for the first time has removed the very fundamental limitations of quantum chemistry [2, 6, 7, 8]. In the present discussion, a comprehensive review of Hadronic Chemistry is presented that imparts the completeness to the Quantum Chemistry via an addition of effects at distances of the order of 1 fm (only) which are assumed to be Non-linear, Non-local, Non-potential, Non-hamiltonian and thus Non-unitary, stepwise successes of Hadronic Chemistry and its application in development of a new chemical species called Magnecules.
Advanced metal/high-k/Ge gate stacks with a sub-nm equivalent oxide thickness (EOT) and improved interface properties were demonstrated by controlling interface reactions using ultrathin aluminum oxide (AlO{sub x}) interlayers. A step-by-step in situ procedure by deposition of AlO{sub x} and hafnium oxide (HfO{sub x}) layers on Ge and subsequent plasma oxidation was conducted to fabricate Pt/HfO{sub 2}/AlO{sub x}/GeO{sub x}/Ge stacked structures. Comprehensive study by means of physical and electrical characterizations revealed distinct impacts of AlO{sub x} interlayers, plasma oxidation, and metal electrodes serving as capping layers on EOT scaling, improved interface quality, and thermal stability of the stacks. Aggressive EOT scaling down to 0.56 nm and very low interface state density of 2.4 × 10{sup 11 }cm{sup −2}eV{sup −1} with a sub-nm EOT and sufficient thermal stability were achieved by systematic process optimization.
Optical lithography is the most prevalent method of fabricating micro-and nano-scale structures in the semiconductor industry due to the fact that patterning using photons is fast, accurate and provides high throughput. However, the resolution of this technique is inherently limited by the physical phenomenon of diffraction. Absorbance-Modulation-Optical Lithography (AMOL), a recently developed technique has been successfully demonstrated to be able to circumvent this diffraction limit. AMOL employs a dual-wavelength exposure system in conjunction with spectrally selective reversible photo-transitions in thin films of photochromic molecules to achieve patterning of features with sizes beyond the far-field diffraction limit. We have developed a finite-element-method based full-electromagnetic-wave solution model that simulates the photo-chemical processes that occur within the thin film of the photochromic molecules under illumination by the exposure and confining wavelengths in AMOL. This model allows us to understand how the material characteristics influence the confinement to sub-diffraction dimensions, of the transmitted point spread function (PSF) of the exposure wavelength inside the recording medium. The model reported here provides the most comprehensive analysis of the AMOL process to-date, and the results show that the most important factors that govern the process, are the polarization of the two beams, the ratio of the intensities of the two wavelengths, the relative absorption coefficients and the concentration of the photochromic species, the thickness of the photochromic layer and the quantum yields of the photoreactions at the two wavelengths. The aim of this work is to elucidate the requirements of AMOL in successfully circumventing the far-field diffraction limit.
A mobile demonstrator for the comprehensive online-characterization of gas-borne nanoparticle aggregates is presented. Two optical measurement techniques are combined, both utilizing a pulsed Nd:YAG laser as light source. Aggregate size and fractal dimension are measured by Wide-Angle Light Scattering (WALS). An ellipsoidal mirror images elastically scattered light from scattering angles between 10° and 165° onto a CCD-camera chip resulting in an almost complete scattering diagram with high angular resolution. Primary particle size and volume fraction are measured by time-resolved Laser-Induced Incandescence (TiRe-LII). Here, particles are heated up to about 3000 K by the short laser pulse, the enhanced thermal radiation signal is detected with gated photomultiplier tubes. Analysis of the signal decay time and maximum LII-signal allows for the determination of primary particle diameter and volume fraction. The performance of the system is demonstrated by combined measurements on soot nanoparticle aggregates from a soot aerosol generator. Particle and aggregate sizes are varied by using different equivalence ratios of the combustion in the generator. Soot volume fraction can be adjusted by different levels of dilution with air. Online-measurements were carried out demonstrating the favorable performance of the system and the potential for industrial applications such as process control and product development. The particle properties obtained are confirmed through transmission electron microscopy analysis on representative samples.
Piezoelectricity is closely related with the performance and application of piezoelectric devices. It is a crucial issue to understand its detailed fundamental for designing functional devices with more peculiar performances. Basing on the first principles simulations, the ZnO piezoelectric tunnel junction is taken as an example to systematically investigate its piezoelectricity (including the piezopotential energy, piezoelectric field, piezoelectric polarization and piezocharge) and explore their correlation. The comprehensive picture of the piezoelectricity in the ZnO tunnel junction is revealed at atomic scale and it is verified to be the intrinsic characteristic of ZnO barrier, independent of its terminated surface but dependent on its c axis orientation and the applied strain. In the case of the ZnO c axis pointing from right to left, an in-plane compressive strain will induce piezocharges (and a piezopotential energy drop) with positive and negative signs (negative and positive signs) emerging respectively at the left and right terminated surfaces of the ZnO barrier. Meanwhile a piezoelectric polarization (and a piezoelectric field) pointing from right to left (from left to right) are also induced throughout the ZnO barrier. All these piezoelectric physical quantities would reverse when the applied strain switches from compressive to tensile. This study provides an atomic level insight into the fundamental behavior of the piezoelectricity of the piezoelectric tunnel junction and should have very useful information for future designs of piezoelectric devices.
A comprehensive study is presented of many aspects of the depolarized anisotropic collision induced (CI) component of light scattered by weakly bound compounds composed of a dihydrogen molecule and a rare gas (Rg) atom, H{sub 2}–Rg. The work continues a series of earlier projects marking the revival of interest in linear light scattering following the development of new highly advanced tools of quantum chemistry and other theoretical, computational, and experimental means of spectral analyses. Sophisticated ab initio computing procedures are applied in order to obtain the anisotropic polarizability component’s dependence on the H{sub 2}–Rg geometry. These data are then used to evaluate the CI spectral lines for all types of Rg atoms ranging from He to Xe (Rn excluded). Evolution of the properties of CI spectra with growing polarizability/masses of the complexes studied is observed. Special attention is given to the heaviest, Kr and Xe based, scatterers. The influence of specific factors shaping the spectral lines (e.g., bound and metastable contribution, potential anisotropy) is discussed. Also the share of pressure broadened allowed rotational transitions in the overall spectral profile is taken into account and the extent to which it is separable from the pure CI contribution is discussed. We finish with a brief comparison between the obtained results and available experimental data.
The striking behavior of water has deserved it to be referred to as an “anomalous” liquid. The water anomalies are greatly amplified in metastable (supercooled and/or stretched) regions. This makes difficult a complete experimental description since, beyond certain limits, the metastable phase necessarily transforms into the stable one. Theoretical interpretation of the water anomalies could then be based on simulation results of well validated water models. But the analysis of the simulations has not yet reached a consensus. In particular, one of the most popular theoretical scenarios—involving the existence of a liquid-liquid critical point (LLCP)—is disputed by several authors. In this work, we propose to use a number of exact thermodynamic relations which may shed light on this issue. Interestingly, these relations may be tested in a region of the phase diagram which is outside the LLCP thus avoiding the problems associated to the coexistence region. The central property connected to other water anomalies is the locus of temperatures at which the density along isobars attain a maximum (TMD line) or a minimum (TmD). We have performed computer simulations to evaluate the TMD and TmD for a successful water model, namely, TIP4P/2005. We have also evaluated the vapor-liquid (VL) spinodal in the region of large negative pressures. The shape of these curves and their connection to the extrema of some response functions, in particular the isothermal compressibility and heat capacity at constant pressure, provides very useful information which may help to elucidate the validity of the theoretical proposals. In this way, we are able to present for the first time a comprehensive scenario of the thermodynamic water anomalies for TIP4P/2005 and their relation to the vapor-liquid spinodal. The overall picture shows a remarkable similarity with the corresponding one for the ST2 water model, for which the existence of a LLCP has been demonstrated in recent years. It also provides a hint as to where the long-sought for extrema in response functions might become accessible to experiments.