Yu Xie
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View article: The impact of ionic anharmonicity on superconductivity in metal-stuffed B-C clathrates
The impact of ionic anharmonicity on superconductivity in metal-stuffed B-C clathrates Open
Metal-stuffed B–C compounds with sodalite clathrate structure have captured increasing attention due to their predicted exceptional superconductivity above liquid nitrogen temperature at ambient pressure. However, by neglecting the quantum…
View article: Rotary Steerable Drilling Technology: Bottlenecks Breakthroughs and Intelligent Trends in China Shale Gas Development
Rotary Steerable Drilling Technology: Bottlenecks Breakthroughs and Intelligent Trends in China Shale Gas Development Open
Rotary Steerable System (RSS) enhances directional drilling efficiency by over 300% via dynamic bit adjustment during string rotation. This study aims to systematically address these bottlenecks, quantify technical boundaries, and propose …
View article: High-performance Microelectronic-integratable Molecular Transistor
High-performance Microelectronic-integratable Molecular Transistor Open
The poor performance of molecular transistors is a major bottleneck for developing ultra-miniaturized integrated circuits. To date, the absence of a design-led strategy to systematically enhance the performance of fundamental molecular cir…
View article: Casing Running in Ultra-Long Open-Hole Sections: A Case Study of J108-2H Well in Chuanzhong Gas Field
Casing Running in Ultra-Long Open-Hole Sections: A Case Study of J108-2H Well in Chuanzhong Gas Field Open
In the development of tight gas reservoirs in Chuanzhong BJC Gas Field of the Sichuan Basin, running horizontal casing in ultra-long open-hole section faces challenges. These include large friction prediction errors and high casing bucklin…
View article: Review of Technological Breakthroughs and Industrial Chain Synergy Innovations in China’s Domestic High-Temperature High-Pressure Rotary Steerable Drilling System: A Global Context
Review of Technological Breakthroughs and Industrial Chain Synergy Innovations in China’s Domestic High-Temperature High-Pressure Rotary Steerable Drilling System: A Global Context Open
As high-end oil and gas equipment, the high-temperature high-pressure (HTHP) adaptability and intelligence level of Rotary Steerable Systems (RSS) directly determine the development efficiency of deep unconventional resources. This paper r…
View article: Research on Hole-Cleaning Technology Coupled with Prevention and Removal of Cuttings Bed
Research on Hole-Cleaning Technology Coupled with Prevention and Removal of Cuttings Bed Open
To address the critical challenges of severe fragmentation in cuttings, persistent cuttings bed accumulation, and abrupt friction torque increases during horizontal well drilling of Jurassic continental shale oil formations in J Block, Sic…
View article: Manipulation of Topology by Electric Field in Breathing Kagome Lattice
Manipulation of Topology by Electric Field in Breathing Kagome Lattice Open
Magnetic kagome lattices have attracted much attention recently due to the interplay of band topology with magnetism and electronic correlations, which give rise to a variety of exotic quantum states. A common structural distortion of the …
View article: Transition from Tunneling to Schottky Barriers in Molecular Junctions Based on Polyoxometalate Monolayers
Transition from Tunneling to Schottky Barriers in Molecular Junctions Based on Polyoxometalate Monolayers Open
Schottky barriers are typically observed in mesoscale materials but are challenging to form at the molecular scale due to the discrete energy levels of molecules and the limited length of the transport channel, which hinder the development…
View article: Observation of Ice-Like Two-Dimensional Flakes on Self-Assembled Protein Monolayer without Nanoconfinement under Ambient Conditions
Observation of Ice-Like Two-Dimensional Flakes on Self-Assembled Protein Monolayer without Nanoconfinement under Ambient Conditions Open
Directly correlating the morphology and composition of interfacial water is vital not only for studying water icing under critical conditions but also for understanding the role of protein–water interactions in bio-relevant systems. In thi…
View article: Incongruent Melting and Phase Diagram of SiC from Machine Learning Molecular Dynamics
Incongruent Melting and Phase Diagram of SiC from Machine Learning Molecular Dynamics Open
Silicon carbide (SiC) is an important technological material, but its high-temperature phase diagram has remained unclear due to conflicting experimental results about congruent versus incongruent melting. Here, we employ large-scale machi…
View article: Exploring the Limits of Superconductivity in Metal-Stuffed B-C Clathrates via Ionic Lattice Anharmonicity
Exploring the Limits of Superconductivity in Metal-Stuffed B-C Clathrates via Ionic Lattice Anharmonicity Open
Metal-stuffed B-C compounds with sodalite clathrate structure have captured increasing attention due to their predicted exceptional superconductivity above liquid nitrogen temperature at ambient pressure. However, by neglecting the quantum…
View article: Perspective on 2D perovskite ferroelectrics and multiferroics
Perspective on 2D perovskite ferroelectrics and multiferroics Open
Two-dimensional (2D) ferroelectrics and multiferroics have attracted considerable scientific and technological interest in recent years due to the increasing demands for miniaturization and low energy consumption of electronic devices. At …
View article: Theoretical insights on potential-dependent oxidation behaviors and antioxidant strategies of MXenes
Theoretical insights on potential-dependent oxidation behaviors and antioxidant strategies of MXenes Open
Significant efforts have been devoted to investigating the oxidation of MXenes in various environments. However, the underlying mechanism of MXene oxidation and its dependence on the electrode potential remain poorly understood. Here we sh…
View article: Data-driven design of high-temperature superconductivity among ternary hydrides under pressure
Data-driven design of high-temperature superconductivity among ternary hydrides under pressure Open
Recently, ternary clathrate hydrides are promising candidates for high-temperature superconductor. However, it is a formidable challenge to effectively hunt high-temperature superconductivity among multinary hydrides due to the expensive c…
View article: Thermodynamically Informed Multimodal Learning of High-Dimensional Free Energy Models in Molecular Coarse Graining
Thermodynamically Informed Multimodal Learning of High-Dimensional Free Energy Models in Molecular Coarse Graining Open
We present a differentiable formalism for learning free energies that is capable of capturing arbitrarily complex model dependencies on coarse-grained coordinates and finite-temperature response to variation of general system parameters. T…
View article: Proton‐Driven Dynamic Behavior of Nanoconfined Water in Hydrophilic MXene Sheets
Proton‐Driven Dynamic Behavior of Nanoconfined Water in Hydrophilic MXene Sheets Open
Liquid water under nanoscale confinement has attracted intensive attention due to its pivotal role in understanding various phenomena across many scientific fields. MXenes serve an ideal paradigm for investigating the dynamic behaviors of …
View article: Heteroatom engineering enhancing thermoelectric power factor of molecular junctions
Heteroatom engineering enhancing thermoelectric power factor of molecular junctions Open
Engineering power factor (PF) of molecular junctions is one of the most attractive research in the field of thermoelectronics for the applications in thermal management and high-performance thermoelectric energy conversion at the nanoscale…
View article: Exploiting thiolate/disulfide redox couples toward large-scale electrochemical carbon dioxide capture and release
Exploiting thiolate/disulfide redox couples toward large-scale electrochemical carbon dioxide capture and release Open
Reducing global carbon dioxide emissions is a critical issue that requires sustainable, energy-efficient and scalable solutions. Electrochemical carbon dioxide capture and release with redox active molecule has drawn an intense amount of i…
View article: Predicted hot superconductivity in LaSc <sub>2</sub> H <sub>24</sub> under pressure
Predicted hot superconductivity in LaSc <sub>2</sub> H <sub>24</sub> under pressure Open
The recent theory-driven discovery of a class of clathrate hydrides (e.g., CaH 6 , YH 6 , YH 9 , and LaH 10 ) with superconducting critical temperatures ( T c ) well above 200 K has opened the prospects for “hot” superconductivity above ro…
View article: Thermodynamically Informed Multimodal Learning of High-Dimensional Free Energy Models in Molecular Coarse Graining
Thermodynamically Informed Multimodal Learning of High-Dimensional Free Energy Models in Molecular Coarse Graining Open
We present a differentiable formalism for learning free energies that is capable of capturing arbitrarily complex model dependencies on coarse-grained coordinates and finite-temperature response to variation of general system parameters. T…
View article: Prediction of fully metallic σ-bonded boron framework induced high superconductivity above 100 K in thermodynamically stable Sr2B5 at 40 GPa
Prediction of fully metallic σ-bonded boron framework induced high superconductivity above 100 K in thermodynamically stable Sr2B5 at 40 GPa Open
Metal borides have been considered as potential high-temperature superconductors since the discovery of record-holding 39 K superconductivity in bulk MgB2. In this work, we identified a superconducting yet thermodynamically stable F43m Sr2…
View article: Extreme long-lifetime self-assembled monolayer for air-stable molecular junctions
Extreme long-lifetime self-assembled monolayer for air-stable molecular junctions Open
The molecular electronic devices based on self-assembled monolayer (SAM) on metal surfaces demonstrate novel electronic functions for device minimization yet are unable to realize in practical applications, due to their instability against…
View article: Unraveling the Oxidation Behaviors of MXenes in Aqueous Systems by Active‐Learning‐Potential Molecular‐Dynamics Simulation
Unraveling the Oxidation Behaviors of MXenes in Aqueous Systems by Active‐Learning‐Potential Molecular‐Dynamics Simulation Open
MXenes are 2D materials with great potential in various applications. However, the degradation of MXenes in humid environments has become a main obstacle in their practical use. Here we combine deep neural networks and an active learning s…
View article: Unraveling the Oxidation Behaviors of MXenes in Aqueous Systems by Active‐Learning‐Potential Molecular‐Dynamics Simulation
Unraveling the Oxidation Behaviors of MXenes in Aqueous Systems by Active‐Learning‐Potential Molecular‐Dynamics Simulation Open
MXenes are 2D materials with great potential in various applications. However, the degradation of MXenes in humid environments has become a main obstacle in their practical use. Here we combine deep neural networks and an active learning s…
View article: Two-Dimensional, Ordered, Double Transition Metals Carbides (MXenes)
Two-Dimensional, Ordered, Double Transition Metals Carbides (MXenes) Open
The higher the chemical diversity and structural complexity of two-dimensional (2D) materials, the higher the likelihood they possess unique and useful properties. Herein, density functional theory (DFT) is used to predict the existence of…
View article: Theoretical design of two-dimensional AMInP<sub>2</sub>X<sub>3</sub>Y<sub>3</sub> (AM = Li, Na, K; X/Y = S, Se, Te) monolayers for highly efficient excitonic solar cells
Theoretical design of two-dimensional AMInP<sub>2</sub>X<sub>3</sub>Y<sub>3</sub> (AM = Li, Na, K; X/Y = S, Se, Te) monolayers for highly efficient excitonic solar cells Open
Two-dimensional alkali metal indium phosphorus trichalcogenides AMInP 2 X 3 Y 3 monolayers are regarded as promising candidates for use in photovoltaic solar cells.