Article
Physics, Multidisciplinary
Xipeng Wang, Bo Li, Mengmeng Li, Yilong Han
Summary: Premelting not only occurs as a thin liquid film on the surface of a crystal before melting, but also as a polymorphic crystalline layer before solid-solid transitions in colloidal crystals. This pre-solid-solid transition can happen under low-energy coherent interfaces. Simulations and experiments confirm the existence of surface crystals and their different kinetics and reversibilities in various systems. The coexistence of premelting and pre-solid-solid transition leads to double surface wetting layers. These surface phenomena may also exist in atomic and molecular crystals and could be used to tune material properties.
Article
Chemistry, Multidisciplinary
Rui Ma, Feng Wang, Yuanhao Chang, Senbo Xiao, Niall J. English, Jianying He, Zhiliang Zhang
Summary: In this study, large-scale molecular simulations were used to investigate the adhesion of hydrates on solid surfaces, focusing on the atomistic structures of the intermediate layer and their impact on adhesion. The results revealed that the structure of the intermediate layer is a competitive equilibrium of induced growth from both sides, regulated by the content of guest molecules. By comparing the fracture behaviors of hydrate-solid surface systems with different intermediate structures, it was found that the adhesion strength is determined by the lattice areal density of water structure and the adsorption of guest molecules on the interface. Further analysis of adhesion strength distribution showed significant differences in adhesion among different water structures like ice and hydrate, with ice having approximately five times the adhesion strength compared to the lowest hydrate adhesion strength, consistent with experimental results.
Review
Chemistry, Multidisciplinary
Xiaoteng Zhou, Yuling Sun, Jie Liu
Summary: Understanding the formation of ice on surfaces from supercooled water is important for anti-icing surfaces. Factors like crystal lattice match, charge, and ions play a critical role in ice nucleation. Recent research on distinct ice growth patterns on hydrophobic and hydrophilic surfaces provides insights for designing icephobic surfaces.
ADVANCED MATERIALS INTERFACES
(2021)
Article
Chemistry, Physical
Satoki Ishiai, Katsuhiro Endo, Kenji Yasuoka
Summary: In this study, two types of graph neural network models, GCN and TeaNet, were applied to classify the structures of LJ systems and water systems. Both models satisfy invariance, but TeaNet can recognize molecular geometry more efficiently and can build novel order parameters without manual operation.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Raymond Weldon, Feng Wang
Summary: This study investigates two methods to convert flexible models into rigid models. The rigid model can be created based on the Model's Geometry (MG) without molecular interaction or the ensemble averaged geometry (EG) under specific thermodynamic conditions. While the MG model is more straightforward, it has relatively poor performance compared to the EG model, which behaves similarly to the corresponding flexible model (FL model) and agrees better with experiments. The difference between the EG and FL models is mainly due to flexibility, and the MG and EG models have different dipole moments in the condensed phase.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Abhishek Soni, G. N. Patey
Summary: Recent experiments have shown that some mica (001) surfaces can efficiently nucleate ice, with B-mica and H-mica being effective while K-mica is not. The surfaces stabilize a mixed-phase ice nucleus with a unique structure, different from traditional ice, consisting of hexagonal and cubic ice layers stacked in a specific order. The study highlights the relationship between surface composition, morphology, and ice nucleation, shedding new light on the process.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Review
Chemistry, Multidisciplinary
Leah Fuhrman Javitt, Sofia Curland, Isabelle Weissbuch, David Ehre, Meir Lahav, Igor Lubomirsky
Summary: The ability to control the icing temperature of supercooled water (SCW) is of supreme importance in subfields of pure and applied sciences. In this Account, it is demonstrated that heterogeneous electrofreezing of SCW is a chemical process influenced by an electric field and specific ions, by capitalizing on the properties of polar crystals.
ACCOUNTS OF CHEMICAL RESEARCH
(2022)
Article
Chemistry, Physical
Tianmu Yuan, Ryan S. DeFever, Jiarun Zhou, Ernesto Carlos Cortes-Morales, Sapna Sarupria
Summary: Heterogeneous nucleation is the main form of liquid-to-solid transition in nature. Molecular simulations are ideal for studying nucleation, but the time required to observe a single nucleation event exceeds current computational capabilities. Therefore, there is a need for computationally efficient methods for studying heterogeneous nucleation. In this article, a new seeding method called Rigid Seeding (RSeeds) is introduced for heterogeneous nucleation. RSeeds accurately predicts crystal polymorphs and nucleation rates on various surfaces, making it a valuable tool for nucleation studies.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Engineering, Mechanical
Yiheng Zhang, Renwei Liu, Lihao Yuan, Jiabao Li, Chongyang Jing, Duanfeng Han
Summary: This study investigates the effects of dynamic loading on ice by exploring the impact of penetrator ice plate, including fracture patterns, crater formation process, and dynamic recrystallization phenomenon. The results enhance our understanding of the dynamic fracturing mechanisms in ice engineering applications.
INTERNATIONAL JOURNAL OF IMPACT ENGINEERING
(2023)
Article
Chemistry, Multidisciplinary
Anand Kumar, Allan K. Bertram, Grenfell N. Patey
Summary: Recent studies have shown the superior ice-nucleating abilities of feldspars, with varying effects of monovalent cations on their ice-nucleating abilities. Molecular dynamics simulations reveal ion exchange between solution cations and feldspar surfaces, as well as higher surface densities of adsorbed polyatomic cations compared to monoatomic cations. Contrary to laboratory experiments, ice nucleation is not observed on pristine or NH4+-adsorbed/exchanged feldspar surfaces within the simulation timescales, indicating that simple, unreconstructed, planar surfaces are not responsible for the excellent ice-nucleating ability of potassium feldspar.
ACS EARTH AND SPACE CHEMISTRY
(2021)
Article
Engineering, Environmental
Ren Wang, Bo Liao, Jintang Wang, Jinsheng Sun, Yudou Wang, Jianlong Wang, Qibing Wang, Yuanzhi Qu, Rongchao Cheng
Summary: This study investigates the characteristics of methane hydrate growth on clay surfaces through experiments and simulations, finding that different clay minerals have different influences on hydrate formation. It provides insight into the mechanism of gas hydrate formation on reservoir clay minerals and aids in predicting hydrate reservoir reserves.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Engineering, Mechanical
Songtao Hu, Weifeng Huang, Jinbang Li, Tom Reddyhoff, Xiaobao Cao, Xi Shi, Zhike Peng, Andrew Demello, Daniele Dini
Summary: The study introduces a rigid-flexible hybrid surface design that enables fast droplet sliding and waterproof performance, and retains its water-repellent properties even after a certain number of wear cycles.
Article
Chemistry, Physical
Ignacio Sanchez-Burgos, Andres R. Tejedor, Carlos Vega, Maria M. Conde, Eduardo Sanz, Jorge Ramirez, J. O. R. G. E. R. Espinosa
Summary: This work investigates the nucleation rates of water under various supercooling conditions using computer simulations. The study compares two different water models and finds that the TIP4P/ICE model provides more accurate predictions of nucleation rates compared to the mW model.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Michel Sassi, Sebastien N. Kerisit, Pauline G. Simonnin, Benjamin A. Legg, Elias Nakouzi, Yue Zhu, Timothy C. Johnson, Kevin M. Rosso
Summary: In this study, the impact of applied electric fields on the binding and migration of K+ cations on the (001) surface of orthoclase feldspar, as well as the influence of surface hydration, was investigated using density functional theory calculations. The results show that water ligands destabilize surface K+ cations, promoting their migration, while also enhancing their sensitivity to electric fields. The calculations also reveal how the direction and strength of the electric field affect surface cation mobility, sorption, and hydration behavior.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Jihong Shi, Maxwell Fulford, Hui Li, Mariam Marzook, Maryam Reisjalali, Matteo Salvalaglio, Carla Molteni
Summary: This study investigates the pre-melted quasi-liquid layers (QLLs) on ice surfaces using molecular dynamics simulations. The results show that different order parameters give qualitatively similar trends for the behaviors of the QLLs with temperature. The thickness of the QLLs on the ice surface increases gradually as the temperature increases.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Engineering, Environmental
Fabian Mahrt, Yuanzhou Huang, Julia Zaks, Annesha Devi, Long Peng, Paul E. Ohno, Yi Ming Qin, Scot T. Martin, Markus Ammann, Allan K. Bertram
Summary: The phase behavior of atmospheric particles containing mixtures of hydrocarbon-like organic aerosol (HOA) and secondary organic aerosol (SOA), which is determined by the difference in the average oxygen-to-carbon atomic ratio, is important for predicting their impacts on air pollution, human health, and climate. This study found that 88% of the 77 different HOA + SOA mixtures studied exhibited two phases. The phase behavior was independent of relative humidity but correlated with the difference in O/C ratios between the HOA and SOA components.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2022)
Article
Chemistry, Physical
Abhishek Soni, G. N. Patey
Summary: This study uses molecular dynamics simulations to discover that the primary prism face of beta-AgI can spontaneously induce the formation of hexagonal ice, a phenomenon that has not been observed before. The study also suggests that the secondary prism face of beta-AgI may have good matching properties with the secondary prism plane of hexagonal ice, although no ice nucleation was observed on this surface.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Shaun Xu, Fabian Mahrt, Florence K. A. Gregson, Allan K. Bertram
Summary: This study observed the phase behavior of skin oil and cooking oil particles during ozone exposure using optical microscopy. It was found that a new phase was formed after exposure to ozone. Based on the results and models, the time required for the formation of a new phase under indoor conditions was predicted.
ACS EARTH AND SPACE CHEMISTRY
(2022)
Article
Multidisciplinary Sciences
Elijah G. Schnitzler, Nealan G. A. Gerrebos, Therese S. Carter, Yuanzhou Huang, Colette L. Healdc, Allan K. Bertram, Jonathan P. D. Abbatt
Summary: This study investigates the whitening of brown carbon (BrC) in biomass burning organic aerosol (BBOA) and shows that it strongly depends on temperature and relative humidity (RH). The study also develops a kinetic model of this whitening process and reveals the altitude dependence of BrC lifetime.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Multidisciplinary Sciences
Vahe J. Baboomian, Giuseppe Crescenzo, Yuanzhou Huang, Fabian Mahrt, Manabu Shiraiwa, Allan K. Bertram, Sergey A. Nizkorodov
Summary: The viscosity of secondary organic aerosol (SOA) can increase significantly after exposure to UV radiation, potentially leading to increased abundance of aerosols and formation of ice clouds in the atmosphere. This has important implications for air quality, climate prediction, and Earth's energy budget.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Chemistry, Multidisciplinary
Paul E. Ohno, Junfeng Wang, Fabian Mahrt, Jonathan G. Varelas, Eleonora Aruffo, Jianhuai Ye, Yiming Qin, Kristian J. Kiland, Allan K. Bertram, Regan J. Thomson, Scot T. Martin
Summary: Organosulfate particles, with their high hygroscopicity and viscosity, play a crucial role in gas-particle interactions in the Earth's atmosphere. The uptake of these particles is affected by environmental humidity and nitrogen oxide concentrations, while viscosity and kinetic limitations have minimal impact on the uptake. These findings are significant for simplifying models of atmospheric chemistry and pollutant transport.
ACS EARTH AND SPACE CHEMISTRY
(2022)
Article
Chemistry, Physical
H. O. Scheiber, G. N. Patey
Summary: Convolutional neural networks are used for the crystal structure classification of simple binary salts, such as alkali halides. The neural networks are trained on bond orientational order parameters and achieve high accuracy. They can be used to track the nucleation and crystal growth of alkali halides and for automated melting point calculations.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Yi Ren, Allan K. Bertram, G. N. Patey
Summary: The ice-nucleating efficiency of kaolinite is not significantly affected by acid but is reduced in extremely basic conditions. The Al(001) surface is found to be the most effective for ice nucleation by kaolinite. The deprotonation of hydroxy groups on INP surfaces can have a significant impact on their ice-nucleating ability.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Yi Ren, Abhishek Soni, Anand Kumar, Allan K. Bertram, G. N. Patey
Summary: Mineral dust particles containing alpha-alumina can cause ice nucleation in cloud droplets, and the efficiency of ice nucleation is influenced by the pH value. The study shows that ice nucleation is most efficient at neutral pH and decreases for acidic and basic deviations from neutral. Molecular dynamics simulations reveal that the hydroxylation of the alpha-alumina surface in neutral aqueous solution stabilizes the basal plane of hexagonal ice through hydrogen bonding. The study also explains that the decrease in ice nucleating efficiency is due to changes in the surface-water attraction caused by the surface charge.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Natalie R. Smith, Giuseppe V. Crescenzo, Allan K. Bertram, Sergey A. Nizkorodov, Celia L. Faiola
Summary: Plant stress can affect the emissions of volatile organic compounds, which in turn can impact the properties of secondary organic aerosols (SOA). This study examined the chemical composition and viscosity of SOA generated from healthy and aphid-stressed Canary Island pine trees. The results show that aphid-stressed pine tree SOA has higher viscosity, which is attributed to the increased fraction of sesquiterpenes in the emissions.
ACS EARTH AND SPACE CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Kristian J. J. Kiland, Fabian Mahrt, Long Peng, Sepehr Nikkho, Julia Zaks, Giuseppe V. V. Crescenzo, Allan K. K. Bertram
Summary: Biomass burning events release phenolic compounds, which oxidize and form secondary organic aerosol (SOA). We measured the relative humidity (RH)-dependent viscosities of three biomass burning phenolic compounds' SOA. The viscosity of the SOA is strongly dependent on both RH and temperature. Phenolic biomass burning SOA can be highly viscous at room temperature and becomes a glass at low temperatures. The mixing time of organic molecules in phenolic biomass burning SOA particles is more than 1 hour above 3 km in the troposphere.
ACS EARTH AND SPACE CHEMISTRY
(2023)
Article
Engineering, Environmental
Florence K. A. Gregson, Nealan G. A. Gerrebos, Meredith Schervish, Sepehr Nikkho, Elijah G. Schnitzler, Carley Schwartz, Christopher Carlsten, Jonathan P. D. Abbatt, Saeid Kamal, Manabu Shiraiwa, Allan K. Bertram
Summary: Smoke particles generated by burning biomass contain two organic phases with different viscosities dependent on relative humidity. This can have implications for reaction kinetics and cloud formation in the atmosphere, as well as increase the atmospheric lifetime of brown carbon and its predicted warming effect on climate.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2023)
Article
Environmental Sciences
Fabian Mahrt, Long Peng, Julia Zaks, Yuanzhou Huang, Paul E. Ohno, Natalie R. Smith, Florence K. A. Gregson, Yiming Qin, Celia L. Faiola, Scot T. Martin, Sergey A. Nizkorodov, Markus Ammann, Allan K. Bertram
Summary: This study investigates the number of phases formed after mixing different types of secondary organic aerosol (SOA) types. The research finds that the number of phases depends on the difference in the average oxygen-to-carbon ratio (O/C) between the two SOA types. By observing the particles formed from mixing specific O/C ratios of SOA types, it is possible to predict whether the mixture will form one-phase or two-phase particles. Additionally, phase-separated SOA particles can form when volatile organic compounds emitted from real trees are oxidized.
ATMOSPHERIC CHEMISTRY AND PHYSICS
(2022)
Article
Environmental Sciences
Yu Xi, Cuishan Xu, Arnold Downey, Robin Stevens, Jill O. Bachelder, James King, Patrick L. Hayes, Allan K. Bertram
Summary: Airborne dust from glacial outwash sediments can affect clouds and climate at high latitudes by serving as ice nucleating particles. However, the ice nucleating ability of this dust has been uncertain. To address this, a study in Yukon, Canada measured the ice nucleating ability of airborne dust from a retreating glacier and found that the concentrations of ice nucleating particles were much higher than predicted by a global chemical transport model.
ENVIRONMENTAL SCIENCE-ATMOSPHERES
(2022)