Article
Physics, Multidisciplinary
Grisell Diaz Leines, Jutta Rogal
Summary: In this study, we conducted an atomistic investigation of heterogeneous nucleation in Ni using transition path sampling, which revealed a template precursor-mediated mechanism of crystallization. Notably, our findings showed that tiny templates can modify the structural features of the liquid and facilitate the formation of precursor regions with enhanced bond-orientational order, thus determining their nucleation efficiency and the polymorphs that crystallize. These results establish an intrinsic connection between structural liquid heterogeneity and the nucleating ability of templates, significantly advancing our understanding of nucleation efficiency and polymorph selection.
PHYSICAL REVIEW LETTERS
(2022)
Article
Urban Studies
Xueying Chen, Jie Duan
Summary: Urban regeneration is a global phenomenon and a local challenge-driven activity embedded in local politics and institutional contexts. This study investigates the knowledge structure and key features of urban regeneration activities in the PRD region of China, highlighting the efforts of policy-makers to incorporate multifaceted aims in local practices and the challenges faced in translating these aims into feasible strategies.
Review
Materials Science, Multidisciplinary
Sung Bae Park
Summary: Heterogeneous nucleation models in solidification have been developed over decades, divided into three categories: spherical cap nucleus model, free growth model, and constitutional supercooling model. These models exhibit uncertainty in describing the kinetics of heterogenous nucleation and are influenced by the crystal growth rate. It is crucial to approximate the solute flux at the solid-liquid interface for predicting grain size in practical applications.
PROGRESS IN MATERIALS SCIENCE
(2022)
Article
Geochemistry & Geophysics
Atsushi Toramaru, Tsuyoshi Kichise
Summary: This study investigates the influence of cooling rates and nucleation rate parameters on crystal number density in laboratory experiments using numerical experiments. The results show that the relationship between the nucleation rate's pre-exponential factor and cooling rate and surface tension can explain the diversity in experimental results. A new crystallization model is proposed, which reproduces a log-linear crystal size distribution by assuming constant rates of nucleation and crystallization. The model is also supported by the study of magma ascent processes during volcanic eruptions.
JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH
(2023)
Article
Computer Science, Artificial Intelligence
Nuno Guimaraes, Ricardo Campos, Alipio Jorge
Summary: Large language models (LLMs) have had a significant impact on artificial intelligence (AI) research and applications in the past few years. They have proven to be highly effective in various natural language processing (NLP) tasks, such as machine translation, named entity recognition, text classification, question answering, and text summarization. This paper focuses on the behavior of pre-trained language models (PLMs) in inference tasks they were not initially trained for, specifically in factual probing and common-sense reasoning. The paper highlights the achievements and limitations of these models, opening up opportunities for further research.
WILEY INTERDISCIPLINARY REVIEWS-DATA MINING AND KNOWLEDGE DISCOVERY
(2023)
Article
Food Science & Technology
Rayane Stephanie Gomes De Freitas, Elke Stedefeldt
Summary: The level of food contamination in commercial restaurants is directly related to the quality of training provided to kitchen workers. The current training in food safety practices (FSP) is ineffective in terms of methods and content. Reasons for noncompliance include unprepared leadership and a lack of constant surveillance of kitchen workers. Improving compliance with food safety practices requires everyone in commercial restaurants to take responsibility.
FOOD RESEARCH INTERNATIONAL
(2022)
Article
Green & Sustainable Science & Technology
J. L. Calderon, N. M. Smith, M. D. Bazilian, E. Holley
Summary: This research provides a comparative review and meta-analysis of mineral demand estimates for clean energy technologies. It highlights the need for critical examination of mineral demand models and suggests more attention should be given to recycling industries, creating a sustainable mining industry, and developing material-efficient energy technologies.
RENEWABLE & SUSTAINABLE ENERGY REVIEWS
(2024)
Article
Thermodynamics
Jingru Liu, Hongwei Liang
Summary: Nano-zinc oxide is an efficient beta-nucleating agent for isotactic polypropylene, promoting the formation of beta-crystal with certain concentration; The efficiency of nano-ZnO as a beta-nucleating agent is dependent on its concentration and dispersibility.
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2021)
Article
Chemistry, Multidisciplinary
Vivek Verma, Benjamin K. Hodnett
Summary: Pairs of polymorphs can be characterized by their equilibrium solubility ratios and interfacial energy ratios. Classical nucleation theory equations can predict the conditions in which metastable or stable polymorphs crystallize first. Domain diagrams have been developed based on the solubility ratios and interfacial energy ratios. The pre-exponential factor has a strong influence on expanding the kinetically metastable zone when the interfacial energies are low, but has little effect when the values are high. This study also identifies circumstances where a metastable polymorph with higher interfacial energy crystallizes first.
Article
Communication
Chao Yu, Drew B. Margolin, Jennifer R. Fownes, Danielle L. Eiseman, Allison M. Chatrchyan, Shorna B. Allred
Summary: The study found that while Democrats generally tweet more often about climate change than Republicans, within each party, tweeting frequency is primarily influenced by the level of concern among constituents rather than objective risks. Additionally, federal politicians are more partisan, while state and local politicians tend to play more to the crowd.
SOCIAL MEDIA + SOCIETY
(2021)
Article
Materials Science, Ceramics
T. Murata, S. Nakane, H. Yamazaki, R. Al-Mukadam, J. Deubener
Summary: The heterogeneous crystal nucleation of five glasses between lithium disilicate and lithium metasilicate was studied using differential scanning calorimetry (DSC) and high-temperature optical microscopy (HTOM). The crystal nucleation rate was highest for a glass with about 63 mol% silica, and the first crystallite consisted of intergrown lithium metasilicate and quartz. Primary crystallization of lithium disilicate was observed, treated as an oxygen-related artifact. The viscosity at the maximum nucleation rate was almost constant for each glass, while the liquidus temperature calculated from thermodynamic properties was lower than that extrapolated from DSC measurements.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2023)
Article
Multidisciplinary Sciences
Chu Li, Zhuo Liu, Eshani C. Goonetilleke, Xuhui Huang
Summary: The study uses Markov State Models and transition path theory to elucidate the ensemble pathways of heterogeneous ice nucleation. The results reveal that classical one-step and non-classical two-step nucleation pathways can co-exist at specific temperatures, with favorable conditions for the non-classical pathway. Insights into the mechanisms of heterogeneous ice nucleation are provided, shedding light on rational designs for controlling crystallization processes.
NATURE COMMUNICATIONS
(2021)
Article
Multidisciplinary Sciences
Jeungmin Lee, Jerald D. Kralik, Jaehyung Kwon, Jaeseung Jeong
Summary: In order to understand and correct each other's actions, it is important to have accurate and up-to-date knowledge of people, and communication plays a critical role in gathering and disseminating this information. This study examined when and why social information is gossiped about absent third parties. The results showed that the target, valence, and content of the information influenced whether participants chose to spread it, and the subjective ratings of the information were also affected by these factors. Overall, the findings suggest that sharing social knowledge through gossip requires sophisticated calculations and our highest sociocognitive abilities.
Article
Multidisciplinary Sciences
Jutta Rogal, Grisell Diaz Leines
Summary: In recent years, molecular simulations have provided valuable insights into the microscopic processes of crystal nucleation and growth. Precursors formed in the supercooled liquid before crystalline nuclei emerge are observed in many systems, and their structural and dynamical properties significantly influence nucleation probability and polymorph formation. This novel understanding of nucleation mechanisms has implications for the nucleating ability and polymorph selectivity of nucleating agents, which are strongly linked to their impact on the structural and dynamical characteristics of the supercooled liquid, known as liquid heterogeneity. This perspective highlights recent progress in exploring the connection between liquid heterogeneity and crystallization, including the effects of templates and the potential for controlling crystallization processes.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
(2023)
Review
Chemistry, Physical
Pranta Barua, Inchan Hwang
Summary: In metal halide perovskites, charge transport is affected by defects, trapping, and nonradiative recombination. To improve device performance, it is necessary to reduce defect formation during perovskite synthesis. Understanding the nucleation and growth mechanisms of perovskite layers is crucial for optoelectronic applications. The review discusses the controlled nucleation and growth kinetics of interfacial perovskite crystal growth, including the effects of surface energy, interfacial engineering, additives, concentration, solvents, and temperature.
Article
Chemistry, Physical
Flavio Siro Brigiano, Maciej Gierada, Frederik Tielens, Fabio Pietrucci
Summary: This study investigates the mechanism of peptide bond formation over a silica surface in an aqueous environment, revealing a strong catalytic effect of the interface on the reaction.
Article
Chemistry, Physical
Matthew T. Warren, Iain Galpin, Fabienne Bachtiger, Matthew Gibson, Gabriele C. Sosso
Summary: In this study, the researchers discovered that the amino acid L-alpha-alanine exhibits ice recrystallization inhibition activity. Through experimental assays and molecular simulations, they found that the difference in the inhibition activity between L-alpha-alanine and beta-alanine is not due to their ice binding affinity, but rather their capacity to become overgrown by ice. These findings shed new light on the microscopic mechanisms of small molecule cryoprotectants.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Multidisciplinary Sciences
Hadrien Vroylandt, Ludovic Goudenege, Pierre Monmarche, Fabio Pietrucci, Benjamin Rotenberg
Summary: We introduce a method to accurately and efficiently estimate the effective dynamics of collective variables in molecular simulations. By using a parametrization based on hidden auxiliary variables, this method recovers both the memory kernel and random noise, providing a reduced dynamical model for multidimensional collective variables. It allows for the accurate sampling of their long-time dynamical properties at a lower computational cost, and conveniently provides other observables beyond the memory kernel or velocity-autocorrelation function.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Chemistry, Physical
Timothee Devergne, Theo Magrino, Fabio Pietrucci, A. Marco Saitta
Summary: The study investigates the use of advanced free-energy methods for predicting the thermodynamics, kinetics, and microscopic mechanisms of chemical reactions in solution. The researchers propose an ab initio protocol that combines machine learning with atomistic simulation methods to improve computational efficiency and avoid extrapolation risks. The results show that the proposed protocol achieves comparable accuracy to traditional ab initio methods with significantly reduced computational load.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Karen Palacio-Rodriguez, Fabio Pietrucci
Summary: This study focuses on constructing accurate mathematical models of complex system dynamics on a collective variable by using a simple and effective algorithm to estimate parameters from out-of-equilibrium molecular dynamics trajectories. By maximizing model likelihood based on short-time propagator expressions, the approach reconstructs thermodynamics and kinetics of activated processes such as free energy landscapes, diffusion coefficients, and kinetic rates. Compared to existing enhanced sampling methods, this method directly utilizes short unbiased trajectories at a competitive computational cost.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Karen Palacio-Rodriguez, Hadrien Vroylandt, Lukas S. Stelzl, Fabio Pietrucci, Gerhard Hummer, Pilar Cossio
Summary: Simulations with adaptive time-dependent bias allow efficient exploration of a system's conformational space, but alter the dynamic information. Infrequent metadynamics can recover the transition rate of crossing a barrier, but certain conditions must be met. To overcome these limitations, we use Kramers' theory to calculate the barrier-crossing rate with a time-dependent bias, and propose approximate analytical expressions for reproducing barrier-crossing time statistics.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Multidisciplinary Sciences
Michael Benedict Davies, Martin Fitzner, Angelos Michaelides
Summary: This article introduces a model called IcePic, which utilizes deep learning methods to accurately predict nucleation ability on a broad range of substrates. By analyzing images generated from molecular dynamics simulations, IcePic can rapidly and accurately infer nucleation ability, eliminating the need for expensive simulations or direct experimental measurement.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Chemistry, Physical
Alexandre Jedrecy, A. Marco Saitta, Fabio Pietrucci
Summary: The existence of a first-order phase transition between low-density liquid (LDL) and high-density liquid (HDL) forms of supercooled water has been a debated issue in physics and chemistry for the past three decades. Through computational study using the TIP4P/2005 force field, we determined the free-energy landscapes of supercooled water under various pressure and temperature conditions. Our simulations did not detect any barrier within the investigated timescales and system size for a discontinuous transition between LDL and HDL forms, until the onset of solid, non-diffusive amorphous forms.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Theo Magrino, Leon Huet, A. Marco Saitta, Fabio Pietrucci
Summary: Reaction coordinates are crucial for studying rare events in chemistry and physics. This paper critically evaluates the advantages and disadvantages of heuristic reaction coordinates compared to those optimized using reliable transition-path sampling data. The researchers used ab initio molecular dynamics simulations to study chloride SN2 substitution and developed a computational protocol that allows the unsupervised optimization of coordinates that account for solute and solvent contributions, leading to high-quality free-energy reconstruction without requiring chemical intuition.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Trent Barnard, Steven Tseng, James P. Darby, Albert P. Bartok, Anders Broo, Gabriele C. Sosso
Summary: SOAP_GAS is a computational tool that uses genetic algorithms to optimize parameters for SOAP descriptors, leading to enhanced predictive capabilities.
MOLECULAR SYSTEMS DESIGN & ENGINEERING
(2023)
Article
Chemistry, Multidisciplinary
Matthew T. Warren, Iain Galpin, Muhammad Hasan, Steven A. Hindmarsh, John D. Padrnos, Charlotte Edwards-Gayle, Robert T. Mathers, Dave J. Adams, Gabriele C. Sosso, Matthew Gibson
Summary: Phenylalanine is identified as a potent ice recrystallisation inhibitor (IRI) with key structural features of facial amphiphilicity, in which para-substituents can enhance or decrease IRI activity, and both amino and acid groups are essential.
CHEMICAL COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Gabriele C. Sosso, Prerna Sudera, Anna T. Backes, Thomas F. Whale, Janine Froehlich-Nowoisky, Mischa Bonn, Angelos Michaelides, Ellen H. G. Backus
Summary: By conducting experiments and simulations, this study systematically investigates the ice-nucleating ability of cholesterol in both crystalline and disordered self-assembled monolayers. A sweet spot in terms of the surface coverage of the monolayers is identified, where cholesterol enhances the structural order of interfacial water molecules and maximizes its ability to nucleate ice.
Article
Chemistry, Physical
Christopher M. Miles, Pin-Chia Hsu, Ann M. Dixon, Syma Khalid, Gabriele C. Sosso
Summary: This paper investigates the role of cellular membranes in facilitating ice nucleation during cryopreservation and elucidates the factors affecting their ability to act as ice nucleating agents, through molecular dynamics simulations.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Piero Gasparotto, Martin Fitzner, Stephen James Cox, Gabriele Cesare Sosso, Angelos Michaelides
Summary: This research reveals the formation of persistent, spatially extended dynamical domains in the proximity of an interface, which is in contrast to the dynamical heterogeneity observed in bulk water. The dynamical response of water to an interface critically depends on the nature of the interface and the choice of interface definition, suggesting the potential of tuning the dynamical response of water through specific modifications of the interface structure or confining material.