Article
Physics, Multidisciplinary
Joseph O. Indekeu, Kenichiro Koga
Summary: The dihedral contact angles between interfaces in three-fluid-phase equilibria must be continuous functions of the bulk thermodynamic fields. A nonwetting gap in the phase diagram is predicted by this argument, challenging the common belief in critical-point wetting. Experimental results support this argument, showing that complete wetting is only found in a small vicinity of the tricritical point, while nonwetting prevails outside this region.
PHYSICAL REVIEW LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Sean P. Ogilvie, Matthew J. Large, Marcus A. O'Mara, Anne C. Sehnal, Aline Amorim Graf, Peter J. Lynch, Adam J. Cass, Jonathan P. Salvage, Marco Alfonso, Philippe Poulin, Alice A. K. King, Alan B. Dalton
Summary: This study develops a framework for assembly and application of functional emulsions using few-layer pristine two-dimensional nanosheets. These nanosheet-stabilized emulsions show improved stability and potential applications in controlled droplet deposition, film formation, and surface energy determination.
Article
Physics, Multidisciplinary
Hongxiang Zong, Victor Naden Robinson, Andreas Hermann, Long Zhao, Sandro Scandolo, Xiangdong Ding, Graeme J. Ackland
Summary: At high pressures, alkali metals undergo a liquid-liquid transition, with the higher-pressure state being an electride liquid characterized by localized anionic behavior of electrons. This transition results in anomalous changes in thermodynamic properties, stemming from significant alterations in local electronic and ionic structures. The research resolves the mystery of how a high-pressure liquid phase can be denser than a closely-packed solid, and has implications for understanding high-pressure thermodynamic properties of alkali metal liquids.
Article
Chemistry, Physical
Francesco Guidarelli Mattioli, Francesco Sciortino, John Russo
Summary: We propose a new neural network potential that incorporates atomic fingerprints based on both two- and three-body contributions. These fingerprints probe distances and local orientational order. The training process of the proposed potential is simplified by using a small set of tunable parameters for the fingerprints. This approach improves the overall accuracy of the network representation and successfully reproduces the behavior of the mW model of water.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Multidisciplinary Sciences
Suhwan Song, Stefan Vuckovic, Youngsam Kim, Hayoung Yu, Eunji Sim, Kieron Burke
Summary: DFT simulations are often inaccurate for modeling aqueous systems, but a new method called HF-r(2)SCAN-DC4 has been developed to provide near chemical accuracy in electronic structure information for both pure water and dissolved molecules. The method overcomes the limitations of previous approaches by incorporating density correction and captures noncovalent interactions in biomolecules, making it suitable for simulations of solutions.
NATURE COMMUNICATIONS
(2023)
Article
Multidisciplinary Sciences
Thomas E. I. I. I. I. I. I. Gartner, Salvatore Torquato, Roberto Car, Pablo G. Debenedetti
Summary: By conducting molecular dynamics simulations, researchers have identified striking characteristics of the liquid-liquid critical point in the glass structure of water, suggesting a surprising relationship between this critical point and the non-equilibrium structure of glassy water. The water-like systems show a strong pressure dependence during vitrification, while simple liquids do not exhibit this behavior.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Martin P. Andersson
Summary: Water, a crucial substance for life, exhibits numerous anomalous properties that can be explained by the formation of stable clusters under different temperature and pressure conditions. The configurational entropy of the hydrogen bond network within these clusters plays a significant role in the overall thermodynamic stability of water. Fluctuations in the water structure, rather than stable clusters, are observed due to the dynamic formation and reformation of these clusters.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Multidisciplinary
Zhiqiang Zhao, Minmin Xue, Hu Qiu, Wanlin Guo, Zhuhua Zhang
Summary: This study investigates the giant mechanocaloric effect in nanoconfined water by utilizing a synergy between nanoconfinement and mechanical pressures. The estimated entropy changes and temperature variations in water confined in slit nanopores show remarkably high values. The practical applicability of this effect is demonstrated by the high refrigerant performance of water-filled nano porous carbon matrices. This effect has the potential to be extended to other polar liquids and offers new prospects for liquid-state caloric effects.
CELL REPORTS PHYSICAL SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Oscar A. Torres-Matheus, R. Edwin Garcia, Catherine M. Bishop
Summary: A novel multiphase field model was used to analyze the phase coexistence of tetragonal and rhombohedral phases in Pb-free BZT-40BCT. The study predicted metastable coexistence between the two phases, with domain microstructures exhibiting faceted domain walls and curved T-R phase interfaces near the polymorphic phase boundary. The miniaturization of domain structures near the boundary is due to low interfacial energies and a pinning effect from a large metastable phase fraction.
Article
Physics, Multidisciplinary
Caroline Desgranges, Jerome Delhommelle
Summary: In this study, molecular simulations are used to investigate capillary condensation and evaporation processes in model mesopores. The results reveal the role of intermediate states characterized by the formation of capillary liquid bridges and bubbles. Additionally, a machine learning model is proposed for predicting the free energy surfaces underlying capillary phase transition processes in mesopores.
Article
Environmental Sciences
Elmar C. Fuchs, Jakob Woisetschlaeger, Adam D. Wexler, Rene Pecnik, Giuseppe Vitiello
Summary: A horizontal electrohydrodynamic (EHD) liquid bridge, also known as a floating water bridge, forms when high voltage DC is applied to pure water in two separate beakers. The bridge acts as a cylindrical lens that refracts light and can split light into horizontally and vertically polarized components. Resonance effects between the power supply and vortical structures cause waviness at the onset of the bridge, and spikes with increased refractive index are observed moving through it.
Article
Nanoscience & Nanotechnology
Jun Yu, Wen-Wei Wu, Bo Yan, Jiu-Ting Dong, Xian-Pi Zhang
Summary: The study captured the secondary bulk cavitation phenomenon induced by underwater explosion based on a four-equation system, investigating its motion mechanisms and load characteristics. It was found that the conditions for producing bulk cavitation are a specific relationship between shock wave intensity and the distance between the water surface and explosion bubble, and producing bulk cavitation is relatively difficult at a deeper detonation depth.
Article
Chemistry, Physical
Benjamin T. Lobel, Hayden Robertson, Grant B. Webber, Peter M. Ireland, Erica J. Wanless
Summary: This study investigated the impact of surface free energy and interparticle forces on electrostatic extraction of particles to form liquid marbles. The results showed that the ease of particle extraction decreased with increasing surface free energy, and surface roughness was also found to inhibit the extraction process.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Mathematics, Applied
Theresa M. Simon
Summary: In this study, analysis was conducted on the properties of generic sequences in a particular scenario where the alignment of macroscopic interfaces between martensite twins was proven as predicted by rank-one conditions. It was found that in certain cases, branched structures were possible, while there were no convex integration solutions with complicated geometric structures.
ARCHIVE FOR RATIONAL MECHANICS AND ANALYSIS
(2021)
Article
Chemistry, Physical
Masakazu Matsumoto, Takuma Yagasaki, Hideki Tanaka
Summary: This study explains why, despite the wide distribution of pair interaction energy of hydrogen-bonded dimers, the binding energies of water molecules remain homogeneous, illustrating the impact of ice rules on intermolecular interactions.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Correction
Physics, Condensed Matter
R. Behbahani, M. L. Plumer, I Saika-Voivod
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Review
Physics, Multidisciplinary
John Russo, Fabio Leoni, Fausto Martelli, Francesco Sciortino
Summary: This study focuses on the connections between empty liquids, patchy particles, and water. It highlights the modeling principles that allow an empty liquid to behave like water, including factors such as the appearance of thermodynamic and dynamic anomalies, the possibility of liquid-liquid phase transitions, and the crystallization of open crystalline structures.
REPORTS ON PROGRESS IN PHYSICS
(2022)
Article
Materials Science, Biomaterials
Manuela Leo, Enrico Lattuada, Debora Caprara, Luisa Salvatori, Andrea Vecchione, Francesco Sciortino, Patrizia Filetici, Antonella Stoppacciaro
Summary: Overcoming drug toxicity and applying personalized medicine are major challenges in cancer treatment. This study investigates the response of different cell lines to the treatment with DNA-based hydrogel, DNA-GEL, and reveals the cell type specificity of the biological response, which has important implications for future applications.
BIOMATERIALS SCIENCE
(2022)
Article
Chemistry, Physical
Jack Weis, Francesco Sciortino, Athanassios Z. Panagiotopoulos, Pablo G. Debenedetti
Summary: Recent experiments and numerical simulations have provided support to the hypothesis that a second critical point exists in deeply supercooled water. In particular, a study has found that a liquid-liquid critical point can be located using a model parameterized solely based on ab initio calculations. This finding is important for understanding the phase behavior of supercooled water.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Physics, Multidisciplinary
Andreas Neophytou, Dwaipayan Chakrabarti, Francesco Sciortino
Summary: This article demonstrates through experiments that the liquid-liquid phase transition in tetrahedral networks can be described as a transition between an unentangled, low-density liquid and an entangled, high-density liquid, with a clear topological distinction between the two phases.
Article
Physics, Multidisciplinary
Lorenzo Rovigatti, Francesco Sciortino
Summary: Single-chain nanoparticles are polymeric objects with special structures, and the phase transition can be controlled by designing the arrangement of reactive monomers. The study of this structure is of great significance for controlling polymer bonding.
PHYSICAL REVIEW LETTERS
(2022)
Article
Chemistry, Physical
Riccardo Foffi, Francesco Sciortino
Summary: Multiple numerical studies have confirmed the existence of a liquid-liquid critical point and proposed various structural indicators to describe the associated phase transition. Analyzing simulations of near-critical supercooled water, it is found that most indicators are strongly correlated to density, suggesting a tight coupling between apparently distinct structural degrees of freedom near the critical point.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Physical
Josh M. Gramlich, Mahdi Zarif, Richard K. Bowles
Summary: Granular materials, such as sand or grain, exhibit similar characteristics to molecular systems, despite temperature having no influence on them. Efforts have been made to develop a statistical mechanics for granular materials, focusing on establishing an equivalent to the microcanonical ensemble and a temperature-like thermodynamic variable. In this study, a granular potential is introduced into the Edwards ensemble, analogous to the chemical potential, and its properties are explored using a simple model of a granular system. The analysis shows the effect of mass transport on achieving equilibrium and the redistribution of volume in the system.
Article
Multidisciplinary Sciences
Katrin Amann-Winkel, Kyung Hwan Kim, Nicolas Giovambattista, Marjorie Ladd-Parada, Alexander Spaeh, Fivos Perakis, Harshad Pathak, Cheolhee Yang, Tobias Eklund, Thomas J. Lane, Seonju You, Sangmin Jeong, Jae Hyuk Lee, Intae Eom, Minseok Kim, Jaeku Park, Sae Hwan Chun, Peter H. Poole, Anders Nilsson
Summary: Recent experiments have provided evidence for a liquid-liquid phase transition (LLPT) in supercooled water, which can explain the anomalous properties of liquid water and amorphous ice. By subjecting low-density amorphous (LDA) ice to ultrafast heating, researchers observed the coexistence of high-density and low-density liquid phases, and confirmed the LLPT using femtosecond x-ray laser pulses.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Camilla Beneduce, Diogo E. P. Pinto, Petr Sulc, Francesco Sciortino, John Russo
Summary: This study investigates the nucleation process of a binary mixture of patchy particles designed to nucleate into a diamond lattice. By combining Gibbs-ensemble simulations and direct nucleation simulations, the role of the liquid-gas metastable phase diagram on the nucleation process is revealed. The strongest enhancement of crystallization is found to occur at an azeotropic point with the same stoichiometric composition of the crystal.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Editorial Material
Chemistry, Physical
Michele Ceriotti, Lasse Jensen, David E. Manolopoulos, Todd Martinez, David R. Reichman, Francesco Sciortino, C. David Sherrill, Qiang Shi, Carlos Vega, Lai-Sheng Wang, Emily A. Weiss, Xiaoyang Zhu, Jenny Stein, Tianquan Lian
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Francesco Guidarelli Mattioli, Francesco Sciortino, John Russo
Summary: We propose a new neural network potential that incorporates atomic fingerprints based on both two- and three-body contributions. These fingerprints probe distances and local orientational order. The training process of the proposed potential is simplified by using a small set of tunable parameters for the fingerprints. This approach improves the overall accuracy of the network representation and successfully reproduces the behavior of the mW model of water.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Francesco Guidarelli Mattioli, Francesco Sciortino, John Russo
Summary: Neural network potentials (NNPs) are increasingly used to study long time scale processes, such as crystal nucleation. It is unclear whether NN potentials trained on equilibrium liquid states can accurately describe nucleation processes. In this study, a NNP trained on a classical three-body potential for water accurately reproduces nucleation rates and free energy barriers, supporting the use of NNPs for studying nucleation events.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Multidisciplinary Sciences
Diogo E. P. Pinto, Petr Sulc, Francesco Sciortino, John Russo
Summary: The control over self-assembly of complex structures, particularly at the colloidal scale, has been a significant challenge in material science. The formation of amorphous aggregates often disrupts the desired assembly pathway. In this study, we investigate the self-assembly problem of three Archimedean shells using patchy particles as model building blocks. By recasting the assembly problem as a Boolean satisfiability problem, we find effective designs and selectively suppress unwanted structures.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2023)
Article
Physics, Fluids & Plasmas
Richard K. Bowles, Peter Harrowell
Summary: This study investigates the role of precritical clusters in crystal nucleation, revealing a generic order-disorder transition in precritical clusters and the impact of disordered precritical clusters on nucleation rate and nucleation lag time.
