Article
Chemistry, Physical
Maodong Li, Jun Zhang, Haiyang Niu, Yao-Kun Lei, Xu Han, Lijiang Yang, Zhiqiang Ye, Yi Isaac Yang, Yi Qin Gao
Summary: Water, one of the most abundant molecules on Earth, presents a challenge in understanding its various phases. This study offers effective methods to distinguish between water and different ice states and calculate their structural and thermodynamic properties. Additionally, a simple model is proposed to explain the stability of different ice states.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Crystallography
Chuanbao Zheng, Hao Lu, Quanming Xu, Tianyi Liu, Aniruddha Patil, Jianyang Wu, Renko de Vries, Han Zuilhof, Zhisen Zhang
Summary: The polymorphism of ice is influenced by the crystalline substrates, with hexagonal ice being the dominant polymorph on graphene substrates. However, the preference for hexagonal ice diminishes as the ice layer grows.
Article
Chemistry, Physical
Reo Sato, So Taniguchi, Naoki Numadate, Tetsuya Hama
Summary: Ice I has three forms: hexagonal ice I-h, cubic ice I-c, and stacking disordered ice I-sd. The formation of ice I is inhibited at temperatures below 60K, and amorphous water becomes metastable. The newly developed RHEED technique reveals that ice I-c can form through Ne sublimation at 13K. The extent of stacking disorder in Ne matrix sublimation ice is smaller than vapor-deposited ice I-sd prepared at 143K and below the limit of detection of low-temperature RHEED.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Elise Rosky, Will Cantrell, Tianshu Li, Raymond A. Shaw
Summary: Recent experiments suggest that pressure fluctuations play a role in ice nucleation. By evaluating homogeneous ice nucleation rates under different pressures, researchers found that the density difference between water and ice is crucial in controlling the effect of pressure on nucleation rate. A linear approximation of lines of constant nucleation rate was found to be useful in experimental predictions for studying ice nucleation mechanisms.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Lukasz Baran, Dariusz Tarasewicz, Daniel M. M. Kaminski, Wojciech Rzysko
Summary: Selective fabrication of cubic diamond is achieved in a one-component system by applying an external field and manipulating its strength. The formation is driven by the commensurate structure of the first adlayer with the (110) face of cubic diamond. The structure remains stable even after the external field is turned off, allowing for further post-synthetic treatment.
Article
Chemistry, Multidisciplinary
Liwen Li, Xiao Wang, Youguo Yan, Joseph S. Francisco, Jun Zhang, Xiao Cheng Zeng, Jie Zhong
Summary: This study investigates the nucleation process of natural gas hydrates at different degrees of supercooling using molecular dynamics simulations. The concept of a transition layer is proposed to explain the distinct nucleation phenomena observed at different supercoolings.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Changhong Chen, Min Liu, Xiaojun Wu, Qi Yang, Fanglian Yao, Hong Zhang, Junjie Li
Summary: Understanding the antifreeze activity is crucial for developing new antifreeze agents. Previous studies have mainly focused on the ice binding affinity of additive molecules but have neglected their influence on the hydrogen bonding network of ice. In this study, we investigate the ice recrystallization inhibition (IRI) activity of two structurally similar molecules, histidine (His) and phenylalanine (Phe), and explore the origin of their difference through molecular dynamics simulation. We propose a method to evaluate the order of the hydrogen bonding network, which allows us to interpret the IRI activity of His and Phe and quantify the influence of different groups on the hydrogen bonding network.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Environmental Sciences
Kyoko K. Tanaka, Ingrid Mann, Yuki Kimura
Summary: Observations have shown the presence of solid ice particles in the upper mesosphere at high latitudes, but the mechanism behind their formation remains uncertain. This study investigates the process of ice particle formation through nucleation from small amounts of water vapor at low temperatures. Previous studies using classical nucleation theory have shown disagreement between predicted rates and experimental measurements, but a semi-phenomenological model that includes corrections for molecular cluster formation energy provides better agreement. Results show that homogeneous water nucleation is unlikely to occur in the mesosphere, while heterogeneous nucleation is effective, with meteor-generated dust serving as nuclei.
ATMOSPHERIC CHEMISTRY AND PHYSICS
(2022)
Article
Plant Sciences
Clara Bertel, Juergen Hacker, Gilbert Neuner
Summary: Plants in temperate Europe face the risk of reproductive organ damage from episodic frosts, but some have developed structural ice barriers to protect their flowers. Different species exhibit varying levels of ice tolerance, while soil acts as a thermal insulator and barrier against ice spread among flowers and leaves, helping reproductive organs escape ice formation effects.
Article
Chemistry, Physical
Juhong Ahn, Liwen Chen, Patrick T. Underhill, Guillaume Freychet, Mikhail Zhernenkov, Sangwoo Lee
Summary: Researchers have discovered a stable RHCP phase domain formed by poly(butadiene-b-ethylene oxide) (PB-PEO) diblock copolymer micellar colloids in water. The stability of the RHCP structures is explained by the competing contributions of entropic preference for face-centered cubic (FCC) lattices and the stabilizing effect of long PEO corona chains in hexagonal close-packed (HCP) lattices. The continuously transiting close-packed structures of PB-PEO colloids with stable RHCP states suggest the occurrence of similar structural transitions and RHCP states in other polytypic crystal systems.
Article
Chemistry, Physical
Zainab Sharif, Christoph G. Salzmann
Summary: The phase diagrams of water and ammonium fluoride (NH4F) have some similarities, and ammonium fluoride has crystalline phases that are similar to ice. The heating of NH4F high-pressure phases leads to the formation of stable hexagonal NH4F Ih polymorph. The pressure-quenched NH4F phases have different stability compared to the corresponding heated phases. Stress and strain have significant effects on the phase transition temperatures. Unlike water, NH4F does not have amorphous forms at low temperatures. Further research on the liquid NH4F may provide insights into the anomalies of water.
JOURNAL OF CHEMICAL PHYSICS
(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
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
Chemistry, Physical
Matthew Szydagis, Cecilia Levy, Yujia Huang, Alvine C. Kamaha, Corwin C. Knight, Gregory R. C. Rischbieter, Peter W. Wilson
Summary: This study provides direct evidence for neutrons causing nucleation of supercooled water, with results showing that neutron radiation can significantly increase the non-equilibrium freezing point of water. This effect is not observed in the presence of gamma-rays, suggesting a potential new avenue for using supercooled solutions as detectors for radiation and physics research.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Engineering, Chemical
Xin Zhang, Huazhou Li, Nobuo Maeda
Summary: The experimental setup allows for accurate determination of ice nucleation rates, demonstrating that nucleation rates increase with system supercooling. The entire nucleation curve shifts somewhat downward with the use of a slower cooling rate, indicating the importance of cooling rate in ice nucleation studies.
CHEMICAL ENGINEERING SCIENCE
(2021)
Article
Chemistry, Physical
Ryan Gotchy Mullen, Edward J. Maginn
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2017)
Article
Chemistry, Multidisciplinary
Jindal K. Shah, Eliseo Marin-Rimoldi, Ryan Gotchy Mullen, Brian P. Keene, Sandip Khan, Andrew S. Paluch, Neeraj Rai, Lucienne L. Romanielo, Thomas W. Rosch, Brian Yoo, Edward J. Maginn
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2017)
Article
Chemistry, Multidisciplinary
Arpa Hudait, Michael T. Allen, Valeria Molinero
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2017)
Article
Chemistry, Multidisciplinary
Yuqing Qiu, Nathan Odendahl, Arpa Hudait, Ryan Mason, Allan K. Bertram, Francesco Paesani, Paul J. DeMott, Valeria Molinero
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2017)
Article
Chemistry, Multidisciplinary
Brian Yoo, Eliseo Marin-Rimoldi, Ryan Gotchy Mullen, Arben Jusufi, Edward J. Maginn
Article
Chemistry, Multidisciplinary
Arpa Hudait, Nathan Odendahl, Yuqing Qiu, Francesco Paesani, Valeria Molinero
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2018)
Article
Multidisciplinary Sciences
Arpa Hudait, Daniel R. Moberg, Yuqing Qiu, Nathan Odendahl, Francesco Paesani, Valeria Molinero
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2018)
Article
Chemistry, Multidisciplinary
Yuqing Qiu, Arpa Hudait, Valeria Molinero
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2019)
Article
Chemistry, Multidisciplinary
Arpa Hudait, Yuqing Qiu, Nathan Odendahl, Valeria Molinero
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2019)
Article
Multidisciplinary Sciences
Daniel R. Moberg, Daniel Becker, Christoph W. Dierking, Florian Zurheide, Bernhard Bandow, Udo Buck, Arpa Hudait, Valeria Molinero, Francesco Paesani, Thomas Zeuch
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2019)
Article
Biochemistry & Molecular Biology
Thomas G. Flower, Yoshinori Takahashi, Arpa Hudait, Kevin Rose, Nicholas Tjahjono, Alexander J. Pak, Adam L. Yokom, Xinwen Liang, Hong-Gang Wang, Fadila Bouamr, Gregory A. Voth, James H. Hurley
NATURE STRUCTURAL & MOLECULAR BIOLOGY
(2020)
Article
Multidisciplinary Sciences
Guochao Wei, Naseer Iqbal, Valentine V. Courouble, Ashwanth C. Francis, Parmit K. Singh, Arpa Hudait, Arun S. Annamalai, Stephanie Bester, Szu-Wei Huang, Nikoloz Shkriabai, Lorenzo Briganti, Reed Haney, Vineet N. KewalRamani, Gregory A. Voth, Alan N. Engelman, Gregory B. Melikyan, Patrick R. Griffin, Francisco Asturias, Mamuka Kvaratskhelia
Summary: This study highlights the importance of prion-like low complexity domains in binding and increasing the avidity when interacting with viral capsid, through structural, biochemical, and virological assays.
NATURE COMMUNICATIONS
(2022)
Article
Biophysics
Arpa Hudait, James H. Hurley, Gregory A. Voth
Summary: In the late stages of the HIV-1 life cycle, the membrane localization and self-assembly of Gag polyproteins induce membrane deformation and budding. The release of the virion requires the interaction between Gag lattice and ESCRT machinery at the viral budding site, followed by the assembly of downstream ESCRT-III factors. However, the molecular details of upstream ESCRT assembly dynamics remain unclear. In this study, molecular simulations were used to investigate the interactions between Gag, ESCRT-I, ESCRT-II, and membrane, revealing the mechanisms by which upstream ESCRTs assemble at the viral budding site.
BIOPHYSICAL JOURNAL
(2023)