Article
Chemistry, Physical
Luis E. Paniagua-Guerra, Bladimir Ramos-Alvarado
Summary: This investigation explores the parameters available in the literature to model gold-water interfaces using molecular dynamics simulations. It highlights the challenges of characterizing the solid-liquid affinity of highly hydrophilic gold-water interfaces through wettability. The study proposes an alternative method of using local pairwise interaction energy to describe the solid-liquid affinity of flat and curved surfaces.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Liming Yao, Sheng Huang, Upadrasta Ramamurty, Zhongmin Xiao
Summary: The study investigates the physical mechanisms behind the formation of different solidified interface morphologies during laser powder bed fusion of Inconel 718 on 316L austenitic stainless steel substrate. Three distinct interface morphologies were identified, with the influence of processing conditions on melt pool geometry and alloying degree elucidated.
Article
Chemistry, Physical
Wei Fu, Yidi Xue, Jianhong Dai, Xiaoguo Song, Shengpeng Hu, Hong Bian, Danyang Lin
Summary: Introducing actives into brazing alloys is a common method to enhance their wettability. The interfacial behaviors of added actives involve adsorption and formation of interfacial products. However, the mechanisms of how actives improve wettability are still controversial.
SURFACES AND INTERFACES
(2023)
Article
Chemistry, Multidisciplinary
Menghao Yang, Yifei Mo
Summary: The text discusses the interface issues between Li metal anode and solid electrolyte in solid-state batteries, revealing the harmful effects of the interfacial defect Li layer on battery performance. It also explores how interfaces with good lattice coherence can reduce Li defects and suppress interface failure.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Review
Chemistry, Multidisciplinary
Ricardo Garcia
Summary: The properties of graphite, few layer, and 2D materials have led to various applications in biosensing, energy storage, and water desalination. This review discusses the recent experimental and theoretical advancements in understanding the structure of water on these materials' surfaces, revealing different layer structures under different conditions and the absence of water molecules near aged material surfaces.
Article
Nanoscience & Nanotechnology
Siyuan He, Tiffany R. Walsh
Summary: Surface functionalization using covalently grafted molecules has successfully enhanced the interfacial integrity of epoxy-based composites. However, there are limitations in applying this strategy to composite resins based on chain-growth polymerization mechanisms. This study introduces a concept based on short, surface-grown polymers to systematically enhance and tailor the interfacial mechanical properties of these composites, providing practical guidance for optimizing the interface and expanding their applications.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Multidisciplinary
Ningyu Wu, Min Wang, Zulipiya Shadike, Zhe Hu, Yanhong Hu, Yue Gao
Summary: Anode-free lithium batteries with high-initial-efficiency, long-cycle-life, and long-calendar-life have been achieved by using an organic Li salt monolayer bonded on Cu. The functional salt results in the formation of a LiF-rich interphase on Cu and guides Li nucleation and growth, reducing Li loss and suppressing galvanic Li corrosion and Li-electrolyte reactions. The activated cell retains 95.2% capacity after 600 cycles and shows no performance damage during calendar aging.
Article
Chemistry, Physical
E. Duboue-Dijon, J. Henin
Summary: The theory behind computation of absolute binding free energies using explicit-solvent molecular simulations is complex, with counter-intuitive aspects. The role of symmetry and symmetry number corrections are discussed, highlighting potential misconceptions. It is established that partial or missing sampling of symmetric bound states does not affect the calculated decoupling free energies.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Rui Li, Mengchao Li, Yu Chao, Jianqiang Guo, Gui Xu, Borong Li, Zheyuan Liu, Chengkai Yang, Yan Yu
Summary: In this study, a concentric-ring like additive, 18C6, was used to capture Zn ions on the surface through confinement effects during the electrochemical process, resulting in decelerated Zn deposition and reduced by-product yield. The cycling performance of Zn symmetric cells was significantly improved.
ENERGY STORAGE MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Menghao Yang, Yunsheng Liu, Adelaide M. Nolan, Yifei Mo
Summary: This study conducts atomistic modeling for lithium stripping and plating on solid electrolytes, observing the initiation of interface failure with the formation of nano-sized pores, and the effects of interface structures, lithium diffusion, adhesion energy, and applied pressure on interface failure during lithium cycling. The simulations map the parameter space of applied pressures and interfacial adhesion energies that inhibit interface failure, providing guidance for the selection of solid-state cells and predicting optimal solid interfaces for future research and development of solid-state Li-metal batteries.
ADVANCED MATERIALS
(2021)
Article
Chemistry, Physical
Tai Bui, Harry Frampton, Shanshan Huang, Ian R. Collins, Alberto Striolo, Angelos Michaelides
Summary: In the study, it was found that surfactants not only reduce direct contact between two fluids, but also increase disorder at the interface, leading to a reduction in interfacial tension between water and oil.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Review
Biophysics
Christophe Chipot
Summary: The contribution of statistical-mechanics simulations has greatly enhanced the integration of theory and experiment in understanding molecular processes in biophysics. Accurately predicting the underlying free-energy change from first principles has become an appealing prospect. The continued development of computational resources and methodologies has made free-energy calculations a commonly used tool in tackling unresolved questions in biophysics, although the variety of available methods can be confusing.
ANNUAL REVIEW OF BIOPHYSICS
(2023)
Article
Polymer Science
Francisco J. Arraez, Paul H. M. Van Steenberge, Julian Sobieski, Krzysztof Matyjaszewski, Dagmar R. D'hooge
Summary: The study investigates the impact of reaction conditions on the molecular properties of synthesized tethered chains using a matrix-based kinetic Monte Carlo model in the surface-initiated reversible deactivation radical polymerization (SI-RDRP) system. The results indicate that surface confinement effects lead to the formation of heterogeneous polymer layers with bimodal characteristics.
Article
Mechanics
Alessio Squarcini, Antonio Tinti
Summary: We compare the results obtained from Monte Carlo simulations with the Ising model and the exact field theory of phase separation in two dimensions for a droplet interface pinned on a flat wall. The simulations confirm the theoretical predictions for the interface structure effects, resolving a long-standing discrepancy between simulations and theory for the order parameter profile. The results also establish the long-ranged decay of interfacial correlations parallel to the interface.
JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT
(2023)
Article
Chemistry, Physical
Hailei Hu, Weiping Dong, Mingyi Zhang, Mengjia Li, Zheng Chen
Summary: In this study, the solidification and precipitation process of Ni75Al18Cr7 superalloy was investigated using the microscopic phase-field method, which showed different ordered interfaces and migration mechanisms. The simulation results were validated by experimental results, demonstrating consistency in microstructural evolution and L1(2) phase growth process of the alloy.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)