Article
Multidisciplinary Sciences
Bo Lin, Jian Jiang, Xiao Cheng Zeng, Lei Li
Summary: Understanding the phase behavior of nanoconfined water films is important in various fields. This study developed a machine-learning force field to determine the phase diagram of monolayer water/ice in nanoconfinement. Two new high-density ices were discovered, with unique hydrogen-bonding networks. The study also identified the stable region for the lowest-density monolayer ice at negative pressures.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Tori Cox, Volodymyr Gvozdetskyi, Mark Bertolami, Shannon Lee, Kristian Shipley, Oleg Lebedev, Julia Zaikina
Summary: The study utilized machine learning for compositional screening of the K-Zn-Sb ternary system, resulting in the synthesis of a novel clathrate type XI K58Zn122Sb207 with a complex non-centrosymmetric structure. This clathrate exhibits a narrow-gap p-type semiconductor behavior with extremely low thermal conductivity, attributed to the displacement of K cations inside oversized cages and structural defects.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
Saikat Dhibar, Biman Jana
Summary: This study proposes a method combining n-gram feature vectors and machine learning models to accelerate the identification of potential antifreeze proteins (AFPs) from sequences. The results show that Xgboost outperforms other models in predicting AFPs when penta-mers are used as a feature vector. The method also provides important insights into the functional activity of AFPs using the SHAP method.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Engineering, Electrical & Electronic
Xiao Deng, Jiacheng Cai, Lingao Li, Bin Jia, Liqin Cui, Xiaobang Tu
Summary: An automatic ice thickness measurement system was designed based on the temperature and thermal conductivity of air, ice, and water. The system utilized platinum resistors and ultrasonic sensors to automatically measure the temperature and thickness of the ice sheet, and the performance of the system was verified through an in-situ observation experiment.
IEEE SENSORS JOURNAL
(2021)
Article
Geosciences, Multidisciplinary
Evan Carnahan, Steven D. Vance, Marc A. Hesse, Baptiste Journaux, Christophe Sotin
Summary: The habitability of oceans in icy worlds depends on the transport of material and heat through their outer ice shells. The dynamics of clathrate-ice shells are essential to the thermal evolution and habitability of ocean worlds. Previous studies have not addressed the dynamics that determine the location of clathrates within the ice shell. This study shows that clathrates accumulating at the base of the ice shell are entrained throughout the shell, which limits avenues for material transport into sub-ice oceans.
GEOPHYSICAL RESEARCH LETTERS
(2022)
Article
Biochemistry & Molecular Biology
Akari Yamauchi, Ai Miura, Hidemasa Kondo, Tatsuya Arai, Yuji C. Sasaki, Sakae Tsuda
Summary: Research indicates that using a subzero supercooled solution containing insect AFP can significantly extend the preservation period of mammalian cells, with a higher survival rate, particularly the combination of -5 degrees C supercooling and insect AFP showing the best results.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Geosciences, Multidisciplinary
Laura A. Stern, Steven Constable, Ryan Lu, Wyatt L. Du Frane, Jeffery J. Roberts
Summary: This study reveals that pure CO2 hydrate exhibits significantly higher electrical conductivity than pure CH4 hydrate at geologically relevant temperatures. This finding suggests potential applications for monitoring CO2 hydrate formation in certain natural settings.
GEOPHYSICAL RESEARCH LETTERS
(2021)
Article
Chemistry, Physical
Robert P. C. Bauer, Aravind Ravichandran, John S. Tse, Narayan Appathurai, Graham King, Beatriz Moreno, Serge Desgreniers, Ramaswami Sammynaiken
Summary: Researchers have found that methane or carbon dioxide can form clathrate hydrates with water under high vacuum conditions, and the formation of these hydrates is influenced by phase transformations in ice.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Materials Science, Multidisciplinary
Eva Pospisilova, Marek Mihalkovic
Summary: Diamond or zincblende-type structure can form a coherent interface with clathrate type II through a known 3x3 dimer-stacking fault reconstruction on the (111)-diamond surface. In multicomponent heterostructures such as Ge(diamond)/Cs-Sn(clathrate) or InN(zincblende)/Ge(clathrate), the 11% lattice misfit can be eliminated. Interface models subjected to ab-initio molecular dynamics annealing remain stable at temperatures close to the melting point of the constituent systems, and in some cases, the diamond/clathrate bonding is stronger than the intra-clathrate bonding. Composition-calibrated lattice-matching can stabilize metastable clathrates as epitaxially grown films on diamond/zincblende substrates.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Engineering, Environmental
Megan O'Sadnick, Chris Petrich, Jofrid Skarohamar
Summary: Ice in the fjords of northern Norway undergoes temperature fluctuations throughout winter, making it difficult to track conditions at the ice-ocean interface. However, ice samples gathered from fjords allow for studying the connection between ice properties and environmental conditions. Using a developed method, the growth rate and water composition at the interface were determined for ice samples from six fjords in March 2018. The results showed variations in seawater content and brine volume fraction in the ice.
COLD REGIONS SCIENCE AND TECHNOLOGY
(2023)
Article
Green & Sustainable Science & Technology
Ahmed Omran, Nikolay Nesterenko, Valentin Valtchev
Summary: This review discusses the potential use of zeolitic ice or clathrate hydrates as environmentally friendly materials in the energy transition process, with a focus on their role in gas purification and safe storage.
RENEWABLE & SUSTAINABLE ENERGY REVIEWS
(2022)
Article
Thermodynamics
Abdul Najim
Summary: This study presents an analytical model to analyze the heat transfer during progressive freeze desalination of different types of water using a vertical freezing apparatus. The model takes into account the reduced ice-liquid interface temperature and the convective heat transfer coefficient during forced flow situations. The model predicts the rate of ice formation, ice thickness, and overall heat transfer coefficient, and the results match reasonably well with experimental findings.
INTERNATIONAL JOURNAL OF THERMAL SCIENCES
(2023)
Article
Chemistry, Physical
Naoki Noguchi, Yui Shiraishi, Maho Kageyama, Yuu Yokoi, Saki Kurohama, Natsuki Okada, Hidekazu Okamura
Summary: The pressure-induced amorphization of ice and clathrate hydrates with methane and ethane as guest molecules was investigated. The study used Raman and infrared spectroscopy to analyze the changes in structure. The results showed that methane hydrate underwent amorphization at 2-3.5 GPa, while ethane hydrate underwent amorphization at 4.0-5.5 GPa. This study contributes to a better understanding of the changes in local structure and dynamics of the guest molecules during amorphization.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Multidisciplinary Sciences
Prasun Pal, Sandipan Chakraborty, Biman Jana
Summary: This study investigates the specific binding of different types of antifreeze proteins to ice, along with the structure of their hydration layer and the properties of solvation water. It reveals that the hydration layer of globular AFP is semiclathrate-like, contrasting with the ice-like hydration layer of hyperactive AFP. These findings suggest a differential design in the ice-binding surface of antifreeze proteins that may contribute to their varying antifreeze activity.
ADVANCED THEORY AND SIMULATIONS
(2021)
Article
Chemistry, Physical
Satoshi Takeya, Sanehiro Muromachi, Akio Yoneyama, Keiichi Hirano, Kazuyuki Hyodo, John A. Ripmeester
Summary: Methane hydrate in the superheated state can be stored for a long time, and by coating it with other hydrates, the need for a defect-free interface between different hydrates can be eliminated. This study found that liquid cyclopentane can keep gas hydrate crystals intact and convert the outer layer of methane hydrate into cyclopentane hydrate.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Tricia D. Shepherd, Matthew A. Koc, Valeria Molinero
JOURNAL OF PHYSICAL CHEMISTRY C
(2012)
Article
Education, Scientific Disciplines
Helen H. Hu, Tricia D. Shepherd
ACM TRANSACTIONS ON COMPUTING EDUCATION
(2013)
Article
Chemistry, Multidisciplinary
Abhinaw Kumar, Andrew H. Nguyen, Rita Okumu, Tricia D. Shepherd, Valeria Molinero
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2018)
Article
Chemistry, Physical
Daniel J. Schmucker, Sydney R. Dunbar, Tricia D. Shepherd, Michael A. Bertucci
JOURNAL OF PHYSICAL CHEMISTRY A
(2019)
Correction
Chemistry, Physical
Daniel J. Schmucker, Sydney R. Dunbar, Tricia D. Shepherd, Michael A. Bertucci
JOURNAL OF PHYSICAL CHEMISTRY A
(2019)
Article
Chemistry, Physical
JA Gomez, AK Tucker, TD Shepherd, WH Thompson
JOURNAL OF PHYSICAL CHEMISTRY B
(2005)
Article
Chemistry, Physical
JM Moix, TD Shepherd, R Hernandez
JOURNAL OF PHYSICAL CHEMISTRY B
(2004)
Article
Chemistry, Physical
SM Li, TD Shepherd, WH Thompson
JOURNAL OF PHYSICAL CHEMISTRY A
(2004)
Article
Chemistry, Physical
TD Shepherd, R Hernandez
JOURNAL OF CHEMICAL PHYSICS
(2002)
Article
Chemistry, Physical
TD Shepherd, R Hernandez
JOURNAL OF PHYSICAL CHEMISTRY B
(2002)
Article
Chemistry, Physical
TD Shepherd, R Hernandez
JOURNAL OF CHEMICAL PHYSICS
(2001)