Article
Multidisciplinary Sciences
Jia Fang, Linyuan Hu, Jianfeng Dong, Haowei Li, Hui Wang, Huafen Zhao, Yao Zhang, Min Liu
Summary: SCC is a key parameter for molecular structure analysis, with high cost of NMR experiments, AI GNN models have potential in predicting SCC accurately.
SCIENTIFIC REPORTS
(2021)
Article
Astronomy & Astrophysics
Scott Lawrence, Hyunwoo Oh, Yukari Yamauchi
Summary: This study demonstrates methods to address the sign problem encountered in lattice scalar field theories, specifically in 0 + 1 and 1 + 1 dimensions. By utilizing complex normalizing flows and contour deformations, the intractable sign problems can be easily bypassed. Furthermore, the location of partition function zeros is examined and its relation to algorithm performance is discussed.
Article
Multidisciplinary Sciences
Qidi Wang, Chenglong Zhao, Jianlin Wang, Zhenpeng Yao, Shuwei Wang, Sai Govind Hari Kumar, Swapna Ganapathy, Stephen Eustace, Xuedong Bai, Baohua Li, Marnix Wagemaker
Summary: High-entropy alloys/compounds with increased configurational entropy exhibit improved functional properties compared to conventional materials. In this study, the impact of increasing entropy in liquid electrolytes for rechargeable lithium batteries was demonstrated. The introduction of multiple salts in the electrolyte induced a larger diversity in solvation structures, enhancing lithium-ion diffusivity and the formation of stable interphase passivation layers. A low-concentration dimethyl ether electrolyte with four salts showed enhanced cycling stability and rate capability. These findings highlight the potential of high-entropy electrolytes for lithium batteries and beyond.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Analytical
Qing Zeng, Chaoqun Zhan, Xi Dong, Jinyong Chen, Zhong Chen, Yanqin Lin
Summary: The text discusses a method based on selective coherence transfer and the PSYCHEDELIC module to accurately measure scalar coupling constants in nuclear magnetic resonance experiments.
ANALYTICA CHIMICA ACTA
(2021)
Article
Computer Science, Interdisciplinary Applications
Robin Strickstrock, Marco Huelsmann, Dirk Reith, Karl N. Kirschner
Summary: This study demonstrates that a diverse set of training observables can lead to a meaningful force field, even with a limited number of thermodynamic state points. By optimizing the force field parameters, additional information can be extracted from MD simulations. The study presents a new optimization strategy to expand the capabilities of existing force fields and evaluates its impact on reproducible observables.
COMPUTER PHYSICS COMMUNICATIONS
(2022)
Article
Engineering, Marine
Zhihui Jin, Peng Wang, Huachao Dong, Xiaoyi An, Hui Xia
Summary: This paper presents a coupling method that combines the boundary element method (BEM) and the Reynolds-averaged Navier-Stokes (RANS) method to calculate the ducted propeller performance. The coupling method not only reduces the computational effort and ensures accuracy, but also provides a significant effective wake field for propeller design. The results demonstrate that the proposed coupling method can achieve similar prediction results as the full RANS approach with a reduction in computational time of 79.6%.
Article
Chemistry, Physical
Mohsen Sadeghi, Frank Noe
Summary: This study introduces a framework based on anisotropic Langevin dynamics to model hydrodynamic effects in biological membrane systems. Friction and diffusion tensors are obtained analytically or semi-analytically to accurately describe in-plane and out-of-plane flow dynamics. The method provides insights into dispersion relations of planar membrane patches and discusses the impact of hydrodynamic interactions on non-equilibrium dynamics and surface viscosity of the model membrane.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Multidisciplinary Sciences
T. Bertie Ansell, Robin A. Corey, Lucrezia Vittoria Viti, Maia Kinnebrew, Rajat Rohatgi, Christian Siebold, Mark S. P. Sansom
Summary: Patched1 (PTCH1) is a tumor suppressor protein involved in embryogenesis and tissue homeostasis in the Hedgehog signaling pathway. Using molecular dynamics simulations and biochemical assays, researchers investigated the cholesterol transport mechanism of PTCH1 and found an energy barrier for cholesterol export. They also discovered the coupling between cation binding sites, transmembrane motions, and PTCH1 activity. Additionally, simulations of Dispatched1 revealed a Na+-induced conformational change during the transition between different transport states. This study provides insights into the energetics and ion coupling stoichiometries of PTCH1 transport mechanisms.
Article
Chemistry, Medicinal
Max Muller, Alexander Hagg, Robin Strickstrock, Marco Hulsmann, Alexander Asteroth, Karl N. Kirschner, Dirk Reith
Summary: Force field-based models are an approximation of reality and are noisy. It is difficult to couple models from different molecular scale domains and find transferable solutions between scales. This study introduces a surrogate-assisted algorithm to optimize Lennard-Jones parameters for target data from different domains. The approach combines a global evolutionary optimization method with a presampling phase, which takes advantage of computationally inexpensive evaluations in one domain. The findings demonstrate the benefits of the presampling method and surrogate model in the parametrization of force fields.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Astronomy & Astrophysics
Marzieh Akbari Ahmadmahmoudi, Ehsan Bavarsad
Summary: The induced one-loop energy-momentum tensor of a massive complex scalar field in the presence of a uniform electric field on the two-dimensional de Sitter spacetime was studied in the framework of nonperturbative quantum electrodynamics. Coupling the scalar field directly to the Ricci scalar curvature with an arbitrary dimensionless nonminimal coupling constant was considered, and the trace anomaly of the induced energy-momentum tensor was evaluated. Results for the induced energy-momentum tensor and trace anomaly in the zero electric field case were shown to be consistent with existing literature, and the nonperturbative, regularized, one-loop effective Lagrangian of scalar QED in dS(2) was constructed from the induced energy-momentum tensor.
Article
Engineering, Marine
Bingjie Guo, Prateek Gupta, Sverre Steen, Hans Anton Tvete
Summary: Ship performance and emissions are affected by various factors, but current evaluation methods are not accurate. Therefore, DNV proposed a simple and intuitive Vessel Technical Index (VTI). This paper presents two different schemes, physics-based and data-driven approaches, to estimate VTI and compares their performance using measured data from a bulk carrier.
Article
Electrochemistry
Yongan Cao, Qiao Wu, Wenju Wang, Zhi Xia, Yuchao Chen, Bo Zhang, Jiaxuan Zou, Tianjiao Zhu
Summary: This study introduces a central symmetric and curved magnetic field to Li-S batteries, which is able to inhibit the formation of lithium dendrites. Results indicate that this magnetic field significantly improves the cycle life and safety of Li-S batteries by transforming the trajectory of lithium ions and reducing capacity attenuation rate.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2021)
Article
Chemistry, Physical
Muslim Dvoyashkin, Desiree Leistenschneider, Jack D. Evans, Miriam Sander, Lars Borchardt
Summary: The article discusses a potentially critical feature in the design of supercapacitor electrodes, known as confinement-induced ion-solvent separation. Research shows that this effect can significantly slow down the migration speed of ions in pore networks. Explanations for the occurrence of this effect and ways to circumvent it are provided.
ADVANCED ENERGY MATERIALS
(2021)
Article
Environmental Sciences
Nam P. T. Nguyen, Albert Sultana, Nathaporn Areerachakul, Jaya Kandasamy
Summary: The adoption of permeable interlocking concrete pavement systems (PICPs) in Australia has been slow despite their benefits. This study provides evidence of the long-term efficiency of PICPs through field measurements in Sydney and Wollongong. The high infiltration rates of PICPs under various conditions were demonstrated, with influences of factors like installation age, slope, and tree cover explored.
Article
Multidisciplinary Sciences
Weili Zhang, Yang Lu, Lei Wan, Pan Zhou, Yingchun Xia, Shuaishuai Yan, Xiaoxia Chen, Hangyu Zhou, Hao Dong, Kai Liu
Summary: The authors developed a new strategy to achieve fast-charging and low-temperature high voltage lithium metal batteries by engineering a passivating electric double layer (EDL) structure. The unconventional EDL structure significantly suppresses the anodic decomposition of the electrolyte and improves electrochemical performances of the device.
NATURE COMMUNICATIONS
(2022)
