Article
Chemistry, Inorganic & Nuclear
Ankit Bhoriya, Neha Bura, Deepa Yadav, Jasveer Singh, H. K. Poswal, Srihari Velaga, H. K. Singh, Nita Dilawar Sharma
Summary: Externally applied pressure and temperature can affect the stability of materials and determine their stability range. In this study, the pressure and temperature-induced structural phase progression/stability in GdVO4, a rare-earth vanadate, was investigated. High-pressure XRD experiments revealed a structural transition from the ambient zircon to scheelite phase, which started at 0.4 GPa and completed at 12.2 GPa. The temperature-dependent Raman measurements showed good structural phase stability of the zircon structure in the temperature range of 80-440 K.
JOURNAL OF SOLID STATE CHEMISTRY
(2023)
Article
Chemistry, Physical
Nathaniel R. Fried, Thomas J. Longo, Mikhail A. Anisimov
Summary: Researchers have made the first attempt to thermodynamically model the fluid-fluid phase transition in hydrogen at extreme conditions, and have found that the law of corresponding states can be utilized to construct a unified equation of state.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Multidisciplinary Sciences
Jingran Guo, Shubin Fu, Yuanpeng Deng, Xiang Xu, Shujin Laima, Dizhou Liu, Pengyu Zhang, Jian Zhou, Han Zhao, Hongxuan Yu, Shixuan Dang, Jianing Zhang, Yingde Zhao, Hui Li, Xiangfeng Duan
Summary: This study reports a multiscale design of hypocrystalline zircon nanofibrous aerogels with a zig-zag architecture, which exhibits exceptional thermomechanical stability and ultralow thermal conductivity at high temperatures. The aerogels have a near-zero Poisson's ratio and thermal expansion coefficient, ensuring excellent structural flexibility and thermomechanical properties. By deliberately entrapping residue carbon species, the researchers successfully reduce thermal radiation heat transfer and achieve one of the lowest high-temperature thermal conductivities among ceramic aerogels.
Article
Automation & Control Systems
Yipeng Shao, Yinghua Jin, Aihua Hu, Shuobing Yang
Summary: The original thermodynamic Kuramoto model is used to study the influence of external fields on its cooperative behavior. Three types of external fields are applied to the system to discuss the behavior of the model.
INTERNATIONAL JOURNAL OF CONTROL AUTOMATION AND SYSTEMS
(2022)
Article
Chemistry, Physical
Angelina Folberth, Nico F. A. van der Vegt
Summary: This study investigates the effect of trimethylamine N-oxide (TMAO) on the pressure stability of hydrophobic contact interaction in nonpolar alpha-helices through computer simulations. The results indicate that TMAO counteracts the disruption caused by pressure destabilization by increasing the dipole moment of TMAO under solvent compression. This direct stabilization mechanism becomes ineffective without considering the dipole polarization of TMAO and is associated with nonspecific van der Waals interactions between TMAO and the nonpolar surfaces of the helices, which weaken as TMAO becomes more polarized under high pressure. The findings have implications for hydrophobic interactions under high pressure and suggest that TMAO stands out as a piezolyte among stabilizing osmolytes, potentially protecting biological assemblies formed by hydrophobic interactions under extreme pressure conditions.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Engineering, Marine
Han Liu, Ning Ma, Xiechong Gu
Summary: This paper presents a numerical prediction of ship-bank interactions in shallow water for a container ship model. It is found that wave elevation significantly affects the sway force distribution between the ship and bank, with wave action being the key enabler of repulsive sway force occurrence under extreme conditions.
JOURNAL OF MARINE SCIENCE AND TECHNOLOGY
(2021)
Article
Chemistry, Multidisciplinary
Zamira Fetahaj, Lena Ostermeier, Hasan Cinar, Rosario Oliva, Roland Winter
Summary: This study investigates the effects of extreme environmental conditions, particularly Martian salts and high pressure, on the formation of biomolecular condensates of proteins. The results show that these conditions significantly impact the driving force and stability of protein phase separation, which are important for the formation of protocells.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Computer Science, Information Systems
Sucai Zhang, Gang Li, Liyong Wang
Summary: This paper proposes a control strategy to address the issue of trajectory tracking accuracy and driving stability of driverless racing car under extreme conditions. The strategy includes road adhesion coefficient estimation, determination of phase plane stability area, tracking of expected limit vehicle speed, and design of a predictive control algorithm.
Article
Multidisciplinary Sciences
Tobias Dornheim, Maximilian Boehme, Dominik Kraus, Tilo Doppner, Thomas R. Preston, Zhandos A. Moldabekov, Jan Vorberger
Summary: This article presents a method to extract temperature from X-ray Thomson scattering experiments, which can be applied to arbitrarily complex materials without the need for simulations or deconvolution. The implementation of this method can greatly impact our understanding of warm dense matter and related fields.
NATURE COMMUNICATIONS
(2022)
Article
Engineering, Electrical & Electronic
Yuanyang Ren, Yang Wang, Qiankai Zhang, Jiayu Xiong, Wen Cao, Zepeng Lv, Kai Wu
Summary: Ionic transport process plays an important role in oil-paper insulation by affecting the oil flow electrification at the oil-paper interface. The dynamics and mechanisms of this process are still unclear at the molecular level. Molecular Dynamics study was conducted to investigate the transport behavior of impurity ions in different oil-paper insulation models under various external electric fields. The results show that ionic mobility and its response to electric fields are higher in weaker electrostatic models, with mineral oil exhibiting the highest ionic mobility. Understanding the dynamics of ion transport in oil-paper insulation is crucial for improving the insulation properties of oil-impregnated power transformers.
Article
Multidisciplinary Sciences
Milad Mohammadpour, M. Reza Malayeri, Yousef Kazemzadeh, Masoud Riazi
Summary: This study investigates the formation and stability of emulsions by measuring the colloidal instability index (CII) under ambient and reservoir conditions. The research finds that when CII is greater than 1.059, the formed emulsion is more stable as a result of the excessive instability of asphaltene. However, when CII is below 1.059, the emulsion tends to be less stable. Higher pressures enhance the stability of the emulsion.
SCIENTIFIC REPORTS
(2023)
Article
Multidisciplinary Sciences
Bregje K. van Wesenbeeck, Guido Wolters, Jose A. A. Antolinez, Sudarshini A. Kalloe, Bas Hofland, Wiebe P. de Boer, Ceylan Cete, Tjeerd J. Bouma
Summary: Communities worldwide face increasing flood risk, but nature-based solutions like mangroves and riparian forests offer great potential for reducing these risks. Large-scale experiments have shown that trees can attenuate waves and reduce storm damages, even under extreme conditions. However, the application of forests in flood mitigation strategies is currently limited, and further research is needed.
SCIENTIFIC REPORTS
(2022)
Article
Materials Science, Multidisciplinary
Xiang Xu, Shubin Fu, Jingran Guo, Hui Li, Yu Huang, Xiangfeng Duan
Summary: Elastic ceramic aerogels (CAGs) with tunable structure, light weight, low thermal conductivity, high thermal stability, and excellent elasticity are attractive for thermal insulation under extreme conditions. Various structure engineering strategies have been developed to overcome the intrinsic brittle nature of ceramic materials, enhancing thermal stability and reducing thermal conductivity for a variety of applications.
Article
Chemistry, Physical
Christoph K. Jung, Laura Braunwarth, Andrey Sinyavskiy, Timo Jacob
Summary: The interface between liquid water and the Pt(111) metal surface was studied using reactive MD simulations in the ReaxFF framework. The formation of a distinct buckled adsorbate layer and subsequent wetting layers was tracked, revealing a significant reduction in entropy and density in the adsorbate layer. Introduction of an electric field prolonged the ordering effect of the metal surface into the liquid water.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Multidisciplinary Sciences
Jijian Xu, Jiaxun Zhang, Travis P. Pollard, Qingdong Li, Sha Tan, Singyuk Hou, Hongli Wan, Fu Chen, Huixin He, Enyuan Hu, Kang Xu, Xiao-Qing Yang, Oleg Borodin, Chunsheng Wang
Summary: This study introduces an electrolyte design strategy based on soft solvents, which can meet various requirements of the widely used LiNi0.8Mn0.1Co0.1O2 (NMC811)||graphite lithium-ion batteries, such as high voltage, fast charging, wide temperature range for charging/discharging, and non-flammability. This design principle can also prevent lithium plating at low temperatures.
Article
Materials Science, Multidisciplinary
Matthew P. Kroonblawd, Brad A. Steele, Matthew D. Nelms, Laurence E. Fried, Ryan A. Austin
Summary: High-rate strength behavior is crucial in the shock initiation of high explosives, enhancing reactivity through plastic deformation. Molecular dynamics simulations of TATB reveal two deformation mechanisms, with compression along crystal layers activating a buckling/twinning mode and compression normal to the layers producing nanoscale shear bands. Analysis of trajectories shows that an intramolecular strain energy measure can most distinctly distinguish between these mechanisms.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
(2022)
Article
Chemistry, Physical
Cong Huy Pham, Rebecca K. Lindsey, Laurence E. Fried, Nir Goldman
Summary: This study improved density functional tight binding models for organic materials using a machine-learned interaction potential based on Chebyshev polynomials, achieving high-level quantum accuracy. The model exhibits transferability and extensibility through comparison to quantum chemical results, allowing for high-throughput physical and chemical predictions in computationally intractable systems.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Applied
Rebecca K. Lindsey, Cong Huy Pham, Nir Goldman, Sorin Bastea, Laurence E. Fried
Summary: This article introduces the application of the ChIMES machine learning approach in atomic-level calculations of energetic materials, providing insight into the chemistry of EM through the generation of interatomic potentials for condensed phase reacting systems.
PROPELLANTS EXPLOSIVES PYROTECHNICS
(2022)
Article
Multidisciplinary Sciences
Rebecca K. Lindsey, Nir Goldman, Laurence E. Fried, Sorin Bastea
Summary: This study employs machine-learned reactive interatomic potentials to perform large-scale simulations of nanocarbon formation from prototypical shocked C/O-containing precursor, providing direct insight into the carbon condensation process and suggesting the potential use of simulations as design tools for new nanomaterials.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Physical
James Chapman, Nir Goldman, Brandon C. Wood
Summary: In this study, a graph-based order parameter is introduced for the characterization of atomistic structures. The order parameter is universal and transferable to different structural geometries, outperforming existing methods in classifying atomistic structures and opening up possibilities for fine structure-level characterization.
NPJ COMPUTATIONAL MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Riccardo Dettori, Nir Goldman
Summary: The meteoritic mineral schreibersite, Fe3P, is proposed to be an abiotic source of phosphorus for life building materials. This study provides chemical insights into schreibersite interactions in aqueous environments and uncovers possible dissociation pathways, laying the foundation for further investigation on more reactive surfaces and understanding phosphorylated organic synthesis on primitive planets.
ACS EARTH AND SPACE CHEMISTRY
(2022)
Article
Materials Science, Multidisciplinary
Babak Sadigh, Per Soderlind, Nir Goldman, Michael P. Surh
Summary: This study presents DFT calculations of point defects in the alpha and the delta phases of plutonium and discusses the pros and cons of various levels of electronic structure theory. The results show that lattice defects in delta-Pu have small formation volumes, while those in alpha-Pu have large defect formation volumes. The influence of point defects on the local electronic structure is found to be far larger in alpha-Pu than in delta-Pu. Therefore, swelling rates and mechanisms can differ significantly between the different phases of Pu.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Physics, Applied
Joel G. Christenson, Laurence E. Fried, Sorin Bastea, Michael H. Nielsen, Trevor M. Willey, Michael Bagge-Hansen
Summary: Thermochemical models of detonation are used to estimate energy delivery. This study proposes an equation of state (EOS) for carbon-rich condensates formed during the detonation of TATB-based explosives. The EOS shows high compressibility and exhibits graphite- and diamond-like behavior as a function of pressure. The soot model improves the accuracy of thermochemical calculations for TATB-based explosives and similar substances.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Nir Goldman, Luis Zepeda-Ruiz, Ryan G. Mullen, Rebecca K. Lindsey, C. Huy Pham, Laurence E. Fried, Jonathan L. Belof
Summary: In this study, the estimation of activation energies and quantum nuclear vibrational tunneling effects for hydrogen diffusion in PuO2 is detailed using Density Functional Theory calculations and a quantum double well approximation. The results show that the choice of exchange correlation functional has a relatively small impact. The representation of spin in the system and the use of an extended Hubbard U correction also have minimal effects on hydrogen point defect formation energies when the PuO2 lattice is held fixed at the experimental density. The study computes approximate activation energies for transitions between hydrogen interstitial sites seeded by a semi-empirical quantum model and determines the quantum tunneling enhancement relative to classical kinetic rates. The model suggests that diffusion rates in H/PuO2 systems could be significantly enhanced at ambient conditions and high temperature. This proposed method can be a useful screening tool for evaluating quantum nuclear vibrational effects in various condensed phase materials and surfaces.
APPLIED SCIENCES-BASEL
(2022)
Article
Chemistry, Physical
Nir Goldman, Laurence. E. E. Fried, Rebecca. K. K. Lindsey, C. Huy Pham, R. Dettori
Summary: This paper introduces the use of ChIMES to create rapidly parameterized DFTB models, which exhibit strong transferability. The authors apply this method to simulate silicon polymorphs and titanium hydride, and create a general purpose DFTB/ChIMES model for organic molecules and compounds. In all cases, DFTB/ChIMES achieves similar accuracy to the underlying quantum method with significantly reduced computational cost.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Rebecca K. Lindsey, Sorin Bastea, Yanjun Lyu, Sebastien Hamel, Nir Goldman, Laurence E. Fried
Summary: The evolution of nitrogen under shock compression up to 100 GPa is studied using molecular dynamics simulations with a machine-learned interatomic potential. The model is found to accurately reproduce the behavior of compressed liquid nitrogen, as well as experimental data, suggesting the need to revise classical models to include reversible polymerization effects.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Zachary M. Grande, C. Huy Pham, Dean Smith, John H. Boisvert, Chenliang Huang, Jesse S. Smith, Nir Goldman, Jonathan L. Belof, Oliver Tschauner, Jason H. Steffen, Ashkan Salamat
Summary: X-ray diffraction and Raman spectroscopy were used to study the structures of ice under static compression and heat treatment. The transition from cubic ice-VII to a tetragonal structure, ice-VIIt, was observed at a pressure of 5.1 +/- 0.5 GPa. At a pressure of 30.9 +/- 3 GPa, a transition to H-bond symmetrization was observed. The experimental observations were supported by simulated Raman spectra from density-functional theory calculations.
Article
Chemistry, Physical
Matthew P. Kroonblawd, Nir Goldman, Amitesh Maiti, James P. Lewicki
Summary: Chemical reaction schemes are important tools for interpreting experimental and simulation data, but their assumptions are often unverified. This study uses quantum-based molecular dynamics simulations to reexamine the chemical damage mechanism caused by crosslinking in irradiated silicone polymers and discovers new correlations.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)