Article
Chemistry, Physical
D. Caviedes, I. Cabria
Summary: In this study, the Grand Canonical Monte Carlo simulations were used to investigate the hydrogen storage capacities of different carbon nanopores shapes under various conditions. It was found that the storage capacities of pores increase with the curvature of the pores.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Applied
Christopher Kessler, Johannes Eller, Joachim Gross, Niels Hansen
Summary: A classical density functional theory (cDFT) based on the PC-SAFT equation of state is proposed for the calculation of adsorption equilibria in covalent organic frameworks (COFs). The results show excellent agreement between PC-SAFT DFT and GCMC simulations for adsorption isotherms in COFs, indicating the predictive power of the method in selective accumulation of longer hydrocarbons in binary mixtures.
MICROPOROUS AND MESOPOROUS MATERIALS
(2021)
Article
Physics, Fluids & Plasmas
Philipp Stroeker, Karsten Meier
Summary: The methodology developed by Lustig is applied to derive rigorous expressions for thermodynamic properties of fluids in the grand canonical ensemble, which are expressed by phase-space functions related to derivatives of the grand canonical potential. The derived expressions are validated by Monte Carlo simulations, providing more reliable results compared to previous literature and becoming equivalent to corresponding expressions in the canonical ensemble in the thermodynamic limit.
Article
Mechanics
Pipat Harata, Prathan Srivilai
Summary: We calculate the grand canonical partition function of a serial metallic island system using the imaginary-time path integral formalism. All electronic excitations in the lead and island electrodes are described using Grassmann numbers, and the Coulomb charging energy is represented in terms of phase fields. By using the large channel approximation, we determine the explicit phase dependence of the tunneling action. The partition function is represented as a path integral over phase fields, with a path probability given in an analytically known effective action functional. Additionally, we propose a method to calculate the average electron number and construct the quantum stability diagram of the serial island system using winding numbers.
JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT
(2022)
Article
Physics, Multidisciplinary
Meng-Meng Zhang, Feng Zhang, Qiang Wu, Xin Huang, Wei Yan, Chun-Mei Zhao, Wei Chen, Zhi-Hong Yang, Yun-Hui Wang, Ting-Ting Wu
Summary: Grand canonical Monte Carlo simulation (GCMCs) was used to study the hydrogen storage gravimetric density of pha-graphene at different metal densities, temperatures, and pressures. The optimal adsorbent location for Li atoms was found to be the center of the seven-membered ring of pha-graphene. Li-decorated pha-graphene exhibited a higher binding energy than the cohesive energy of Li atoms, indicating that Li can be distributed on the surface of pha-graphene without forming metal clusters. The GCMC results showed that pha-graphene has the potential to meet the US Department of Energy's standard for hydrogen storage.
Article
Physics, Multidisciplinary
Tobias Dornheim
Summary: A practical analysis of the fermion sign problem in fermionic path integral Monte Carlo simulations in the grand-canonical ensemble showed that the sign problem in the GCE is more severe than in the canonical ensemble. Despite these challenges, fermionic PIMC simulations in the GCE are still feasible in many cases, providing access to important quantities for research fields such as warm dense matter, ultracold atoms, and electrons in quantum dots.
JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL
(2021)
Article
Chemistry, Physical
Vitaly A. Gorbunov, Anastasiia I. Uliankina, Pavel Stishenko, Alexander Myshlyavtsev
Summary: The self-assembly of TPyB-Cu networks on MXene surface was investigated, revealing different local environments and thermal stabilities of metal-organic structures. The self-assembly offers opportunities for stabilizing and tuning catalyst properties.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Jeongmin Kim, Luc Belloni, Benjamin Rotenberg
Summary: Molecular simulations that involve ion exchange in an open environment are important for studying various systems. A recent development in hybrid nonequilibrium molecular dynamics/Monte Carlo algorithms allows efficient computation of fluctuating number or charge density in dense fluids or ionic solutions. By optimizing electrostatic interactions and using bias-based methods, this approach significantly enhances the efficiency of salt-pair exchange in Lennard-Jones electrolytes.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Physics, Fluids & Plasmas
Cole Miles, Benjamin Cohen-Stead, Owen Bradley, Steven Johnston, Richard Scalettar, Kipton Barros
Summary: We present a method to simplify Monte Carlo simulations in the grand canonical ensemble by imposing a fictitious dynamics on the chemical potential. The method runs concurrently with the Monte Carlo sampling of the physical system and corrects the chemical potential based on time-averaged estimates of the mean and variance of the particle number. We performed various tests and found rapid convergence of the chemical potential in all cases, with the inexactness of the tuning algorithm contributing only a minor part of the total measurement error for realistic simulations.
Article
Nanoscience & Nanotechnology
Vrindaa Somjit, Bilge Yildiz
Summary: Identifying the structure of the Al2O3/Al interface is crucial for enhancing its performance in various applications. This study utilizes ab initio grand canonical Monte Carlo to explore the composition and configuration space of the interface, revealing its atomically sharp and layer-by-layer propagation nature. The insights obtained contribute to the design and engineering of Al2O3/Al-based corrosion coatings, controllable transistor technologies, and noise-free superconducting qubits.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Materials Science, Ceramics
Georgy Lazorenko, Anton Kasprzhitskii
Summary: A comparative study on water sorption by different components of the binder phase formed in geopolymerization was conducted using the GCMC simulation method. The results showed that structural changes in the host framework significantly affect water sorption properties. The simulation results provide valuable information on the behavior of water confined in geopolymeric binder phase, contributing to a better understanding of water adsorption mechanism.
CERAMICS INTERNATIONAL
(2022)
Article
Chemistry, Physical
Peng Bai, Matthew Neurock, J. Ilja Siepmann
Summary: This study utilizes first-principles grand-canonical simulations to predict water adsorption on H-ZSM-5 zeolites under specified experimental conditions, with the use of inexpensive force fields and a pool-based parallelization algorithm to improve simulation efficiency. The results show that H+ exchange significantly increases the hydrophilicity of zeolite MFI and a substantial amount of water is present even at very low relative humidities.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Biochemistry & Molecular Biology
Yunhui Ge, Oliver J. Melling, Weiming Dong, Jonathan W. Essex, David L. Mobley
Summary: Water plays a crucial role in protein-ligand interactions, but its slow rearrangement during binding can often hinder accurate free energy calculations. Previous studies have shown that grand canonical Monte Carlo (GCMC) simulations outperform normal molecular dynamics (MD) simulations in water sampling, but there is still room for improvement. In this work, we applied GCMC to evaluate its performance in rehydrating buried water sites in 21 protein-ligand systems. We found that while GCMC was successful in most systems, it failed in five systems due to protein/ligand motions obstructing water insertion. To overcome this, we extended our simulations and introduced a new technique called grand canonical nonequilibrium candidate Monte Carlo (GCNCMC), which showed promising results in rehydrating all target water sites in three out of the five problematic systems.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
(2022)
Article
Engineering, Multidisciplinary
Khader M. Hamdia, Hamid Ghasemi, Xiaoying Zhuang, Timon Rabczuk
Summary: An efficient MLMC method for topology optimization of flexoelectric structures is proposed in this study, utilizing NURBS-based IGA to solve governing equations and GA for integer-valued optimization. Material properties and volume fraction uncertainties are taken into account, resulting in the determination of minimum number of simulations required under different error tolerances.
ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS
(2022)
Article
Materials Science, Multidisciplinary
S. Sina Moeini-Ardakani, S. Mohadeseh Taheri-Mousavi, Ju Li
Summary: Interstitial alloying elements in metals play a crucial role in influencing their properties, but limitations in experimental and numerical tools hinder efforts to model these mechanisms effectively. Our efficient framework for hybrid simulations demonstrates significant improvements in computational cost and scalability compared to existing libraries.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
(2021)
Article
Spectroscopy
Yi-De Chuang, Xuefei Feng, Alejandro Cruz, Kelly Hanzel, Adam Brown, Adrian Spucces, Alex Frano, Wei-Sheng Lee, Jaemyung Kim, Yu-Jen Chen, Brian Smith, John S. Pepper, Yu-Cheng Shao, Shih-Wen Huang, L. Andrew Wray, E. Gullikson, Zhi-Xun Shen, Thomas P. Devereaux, Anton Tremsin, Wanli Yang, Jinghua Guo, Robert Duarte, Zahid Hussain
Summary: A momentum resolved resonant inelastic X-ray scattering (qRIXS) experimental station with continuously rotatable spectrometers and parallel detection is designed to operate at different beamlines at synchrotron and free electron laser (FEL) facilities. The components of this endstation are described in details, and the preliminary RIXS measurements on highly oriented pyrolytic graphite (HOPG) reveal the low energy vibronic excitations from the strong electron-phonon coupling at C K edge around sigma* band.
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA
(2022)
Article
Chemistry, Physical
Ana Sanz-Matias, Subhayan Roychoudhury, Xuefei Feng, Feipeng Yang, Li Cheng Kao, Kevin R. Zavadil, Jinghua Guo, David Prendergast
Summary: This study investigates the fluorine K-edge XAS of fluoride salts from a theoretical standpoint and discovers detailed electronic structure information about these materials despite their relatively predictable oxidation state and ionicity. By simulating the experimental spectral profiles and using a simple exciton model, the shifts in peak energies and line-shape differences can be explained. The study also indicates the sensitivity of such measurements to changes in interfacial chemistry.
CHEMISTRY OF MATERIALS
(2022)
Article
Genetics & Heredity
Rongsheng Wang, Xiaohong Chen, Cuilan Huang, Xiaogang Yang, Huiwei He, Chenghong OuYang, Hainan Li, Jinghua Guo, Chunli Yang, Zhiying Lin
Summary: This study identified MYLK, MYL9, LUM, and CAV1 as potential and reliable prognostic key genes for gastric cancer. These key genes may exert their influence through the PI3K-Akt pathway, with extracellular matrix organization and focal adhesion playing significant roles in affecting the prognosis of gastric cancer patients.
FRONTIERS IN GENETICS
(2022)
Article
Biology
Huanhuan Qi, Xiaoke Chen, Sen Luo, Hongzeng Fan, Jinghua Guo, Xuehai Zhang, Yinggen Ke, Pingfang Yang, Feng Yu
Summary: This study analyzed the distribution, gene structure, and promoter elements of HSP20 in maize. The results showed that ZmHSP20s exhibited different expression patterns under heat stress and had binding relationships with certain heat stress transcription factors. These findings provide valuable insights for further understanding the function of HSP20 and improving maize's resistance to abiotic stresses.
Article
Instruments & Instrumentation
Eli Diego Kinigstein, Christopher Otolski, Guy Jennings, Gilles Doumy, Donald A. Walko, Xiaobing Zuo, Jinghua Guo, Anne Marie March, Xiaoyi Zhang
Summary: Laser pump X-ray Transient Absorption (XTA) spectroscopy has been enhanced with two new XTA data acquisition techniques: HRR-XMP and AXMP. HRR-XMP utilizes high repetition rate laser to increase data collection efficiency at each time delay. AXMP uses a frequency mismatch between laser and x-ray pulses to acquire XTA data at flexible pump-probe time delays. Both techniques have been successfully demonstrated in measuring laser-induced spectral dynamics of aqueous solutions of Fe(CN)(6)(4-) and [Fe-II(bpy)(3)](2+).
REVIEW OF SCIENTIFIC INSTRUMENTS
(2023)
Article
Chemistry, Multidisciplinary
Harini Gunda, Keith G. Ray, Leonard E. Klebanoff, Chaochao Dun, Maxwell A. T. Marple, Sichi Li, Peter Sharma, Raymond W. Friddle, Joshua D. Sugar, Jonathan L. Snider, Robert D. Horton, Brendan C. Davis, Jeffery M. Chames, Yi-Sheng Liu, Jinghua Guo, Harris E. Mason, Jeffrey J. Urban, Brandon C. Wood, Mark D. Allendorf, Kabeer Jasuja, Vitalie Stavila
Summary: Metal boride nanostructures have great potential for hydrogen storage applications. However, their synthesis is challenging due to high surface energy, strong bonding, and difficult surface termination. Mechanochemical exfoliation of magnesium diboride in zirconia produces ultrathin MgB2 nanosheets with high yield. High-pressure hydrogenation and dehydrogenation of these nanosheets reveal a hydrogen capacity 50 times larger than bulk MgB2. The enhancement is attributed to defective sites created by ball-milling and incomplete Mg surface coverage. The exfoliation and creation of ultrathin layers offer a promising direction for high-capacity hydrogen storage.
Article
Computer Science, Information Systems
Jingyao Wang, Jinghua Guo, Yugong Luo, Keqiang Li, Huaqing Zheng
Summary: Due to environmental and physical factors, the C-V2X wireless communication network connection is prone to intermittent interruptions. This can lead to deterioration in the performance of vehicle platooning, as the vehicles are unable to receive necessary information. To address this issue, a robust control method based on the intermittent information connection of the leading vehicle through the C-V2X communication network is proposed. The designed platoon control strategy, based on the mode-dependent average dwell time method, improves conservatism and flexibility compared to the average dwell time method. The method is also applicable to various communication topologies, and its effectiveness is verified through simulation.
IEEE INTERNET OF THINGS JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Parham Pirayesh, Karnpiwat Tantratian, Maedeh Amirmaleki, Feipeng Yang, Enzhong Jin, Yijia Wang, Lyudmila V. Goncharova, Jinghua Guo, Tobin Filleter, Lei Chen, Yang Zhao
Summary: Metal anodes are highly desirable for next-generation batteries due to their high capacity and low potential. However, challenges such as dendrite growth and volume change hinder their practical applications. This study demonstrates the use of organic and inorganic hybrid interfaces to achieve stable electrochemical performance for Li- and Na-metal anodes. The optimized thicknesses of the nanoalloy interfaces differ for Li- and Na-metal anodes, and the mechanical stability of the interfaces influences the electrochemical performance. This research establishes a fundamental understanding and connection between mechanical properties and electrochemical performance for alkali-metal anodes.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Wei Guo, Chaochao Dun, Matthew A. Marcus, Victor Venturi, Zack Gainsforth, Feipeng Yang, Xuefei Feng, Venkatasubramanian Viswanathan, Jeffrey J. Urban, Chang Yu, Qiuyu Zhang, Jinghua Guo, Jieshan Qiu
Summary: Over the past decade, the development of layered-hydroxide-based self-supporting electrodes has faced limitations due to the low active mass ratio. However, this study breaks the intrinsic limit by engineering F-substituted beta-Ni(OH)(2) plates with a sub-micrometer thickness, achieving a superhigh mass loading on the carbon substrate. Through theoretical calculation and analysis, it is found that NH4+ and F- synergistically modulate the sub-micrometer-thickness 2D plates, leading to promising applications in energy storage.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Guanghui Feng, Shibin Wang, Shenggang Li, Ruipeng Ge, Xuefei Feng, Junwei Zhang, Yanfang Song, Xiao Dong, Jiazhou Zhang, Gaofeng Zeng, Qiang Zhang, Guijun Ma, Yi-De Chuang, Xixiang Zhang, Jinghua Guo, Yuhan Sun, Wei Wei, Wei Chen
Summary: Using sunlight and a graphene/SiC catalyst, we achieved a high selectivity of>99% for ethanol production from CO2 through artificial photosynthesis. The CO2 conversion rate reached up to 17.1 mmol g(cat)(-1) h(-1) with sustained performance. Experimental and theoretical investigations revealed that the optimal interfacial layer between SiC substrate and graphene overlayer facilitated efficient electron transfer and CO2 to C2H5OH conversion.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Philosophy
Jinghua Guo
Summary: The International Council on Monuments and Sites (ICOMOS) believes that heritage, both natural and cultural, plays a fundamental role in achieving the United Nations Sustainable Development Goals (SDGs). This paper examines the Liangzhu cultural heritage in Hangzhou, China, arguing that cultural heritage is a unique form of living narrative. It emphasizes the importance of cultural heritage narratives in global sustainable development, highlighting examples such as the cross-media development of the Liangzhu site and the integration of 5G technology in Hangzhou as a model for sustainable urban development.
CULTURA-INTERNATIONAL JOURNAL OF PHILOSOPHY OF CULTURE AND AXIOLOGY
(2023)
Article
Chemistry, Physical
Jing-Hua Guo, Hong-Bo Wang, Hai-Ying Liu, Gang Chen, Ting-Ting Cao
Summary: In this study, theoretical models were constructed by incorporating Fe-TCPP and Fe-(mIM)(n) (n = 2,3,4) active sites into hole-graphene and their structural stability was assessed through molecular dynamics simulations. The oxygen reduction reaction (ORR) mechanism and the effects of spatial confinement and ligands were systematically investigated using DFT calculations. The analysis revealed that Fe-TCPP and Fe-(mIM)(4) exhibit good catalytic activity. Additionally, the introduction of confinement effect (5-14 angstrom) demonstrated its influence on catalytic activity, with the lowest overpotential observed at an axial space of 8 angstrom for Fe-TCPP and 9 angstrom for Fe-(mIM)(4). Four ligands (bpy, pya, CH3, and bIm) were selected to explore their impact on the catalytic activity of Fe-TCPP, and modifications with bpy, pya, and bIm_N resulted in a decrease of 26-31% in overpotential. The best catalytic system identified in this work was Fe-TCPP_pya, which occupied the top position in the volcano plot.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Leah R. Filardi, Feipeng Yang, Jinghua Guo, Coleman X. Kronawitter, Ron C. Runnebaum
Summary: Carbon dioxide-assisted coupling of methane can chemically upgrade greenhouse gases and natural gas components to produce ethylene and syngas. The study focuses on the characterization of bifunctional oxide systems to understand the active sites and their roles in the reaction. The introduction of Ca onto a ZnO surface improves the catalytic production of C-2 species.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Review
Multidisciplinary Sciences
Feipeng Yang, Xuefei Feng, Zengqing Zhuo, Lauren Vallez, Yi-Sheng Liu, Scott A. A. McClary, Nathan T. T. Hahn, Per-Anders Glans, Kevin R. R. Zavadil, Jinghua Guo
Summary: Calcium is a promising candidate for future energy storage due to its abundance and higher volumetric capacity compared to lithium-ion batteries. Despite initially receiving less attention, the discovery of Ca(BH4)(2) as an electrolyte has sparked interest in calcium-ion batteries. Computational methods and experimental approaches have played a crucial role in improving battery performance. Understanding the dynamic solvation process of Ca2+ at the electrode/electrolyte interface is essential for designing a compatible electrolyte. This comprehensive review covers the solvation study, multi-ion strategy, and in situ advanced characterization.
ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING
(2023)
Article
Pharmacology & Pharmacy
Elizabeth M. Seston, Chiamaka Julia Anoliefo, Jinghua Guo, Joanne Lane, Chikwado Okoro Aroh, Samantha White, Ellen Schafheutle
Summary: This study explores the impact of the CPPE CPCS learning program on community pharmacists' practice and the provision of urgent care, as well as the barriers and enablers to CPCS delivery. The results show that participants had high knowledge and confidence in the taught skills, and were able to apply them in consultations and wider practice. However, there were interpersonal and infrastructural barriers that hindered the implementation of the service.
