Results 211 to 220 of about 764,032 (331)

BACH, a Bayesian Optimization Protocol for Accurate Coarse‐Grained Parameterization of Organic Liquids

Advanced Functional Materials, EarlyView.
We present a fully automated Bayesian optimization (BO) protocol for the parameterization of nonbonded interactions in coarse‐grain CG force fields (BACH). Using experimental thermophysical data, we apply the protocol to a broad range of liquids, spanning linear, branched, and unsaturated hydrocarbons, esters, triglycerides, and water.
Janak Prabhu, Akhil Pratap Singh, Pablo Campomanes, Stefano Vanni   +3 more
wiley   +1 more source

Thermoelectric Nanocomposites and Segmented Single-Leg Device Based on GeTe and (Bi,Sb)₂Te₃. [PDF]

Materials (Basel)
Emiliano LYM, Jiang Y, Zhuang HL, Li H, Chen C, Zhang SW, Miyazaki Y, Li JF.   +7 more
europepmc   +1 more source

Enhanced Li‐Ion Battery Performance with Hybrid MXene/GnR Electrodes: Heterojunctions and Engineered Architectures Supported by DFT Mechanistic Studies for Improved Rate Performance, Stability & Capacity

Advanced Functional Materials, EarlyView.
Lithium‐ion batteries (LIBs) remain central to energy storage but suffer from slow ion transport and degradation. Here, we present a binder‐free Ti3C2Tx MXene/GnR hybrid electrode with a porous 3D architecture formed via freeze casting. The structure enhances conductivity, ion transport, and stability, delivering 401 mAh/g, ∼97% efficiency, and 92 ...
Sara Mohseni Taromsari, Meysam Salari, Dipali Nayak, Saeed Habibpour, Ling Wei Hwang, Cristopher Carreiro, Carlos M. Da Silva, Aiping Yu, Chul B. Park, Cristina H. Amon, Hani E. Naguib   +10 more
wiley   +1 more source

Daily transient analysis of an integrated solar-driven direct contact membrane distillation for cogeneration production of freshwater and electricity. [PDF]

Sci Rep
Salavat AK, Ziapour BM.
europepmc   +1 more source

Engineering Strategies for Stable and Long‐Life Alkaline Zinc‐Based Flow Batteries

Advanced Functional Materials, EarlyView.
Alkaline zinc‐based flow batteries face persistent challenges from unstable zinc deposition, including dendrite growth, passivation, corrosion, and hydrogen evolution, which severely limit cycling stability. Current research addresses these issues through coordinated electrode structuring, electrolyte regulation, and membrane design to control zinc ...
Yuran Bai, Xiaoyu Huo, Xin Long, Enkang Fu, Xusong Gong, Lei Wei, Liang An   +6 more
wiley   +1 more source

Thermoelectric properties of M2BS2 (M = Ti, Zr, Hf) monolayers: An Ab initio study. [PDF]

PLoS One
Wang S, Chen L, Song J.
europepmc   +1 more source

Shape‐Controlled Guanine Self‐Assemblies for Stable and Fast‐Ion Solid–Electrolyte Interphases in Sustainable Li Metal Batteries

Advanced Functional Materials, EarlyView.
The shape of guanine self‐assemblies is tuned by introducing alkyl (G8), fluoroalkyl (G8f), and oligoether (G8g) side chains into the G moiety. The scanning tunneling microscopy results and calculations show that the presence and type of the side chain strongly affect the G self‐assembly network.
So‐Huei Kang, So‐Dam Sohn, Kyung Min Lee, Seok‐Kyu Cho, Byongkyu Lee, Ji Eun Lee, Sang‐Young Lee, Sang Kyu Kwak, Hyung‐Joon Shin, Changduk Yang   +9 more
wiley   +1 more source

Polymer-Ceramic Hybrid Composites for Lightweight Solar Thermal Collector Absorbers: Thermal Transport, Optical Selectivity, and Durability. [PDF]

Polymers (Basel)
Sharma SK, Pradhan R, Sharma LK, Sharma Y, Sharma M, Pal Y, Bračun D, Klobčar D.   +7 more
europepmc   +1 more source

Single‐ and Dual‐Atom Configurations in Atomically Dispersed Catalysts for Lithium–Sulfur Batteries

Advanced Functional Materials, EarlyView.
Single‐atom and dual‐atom‐based atomically dispersed catalysts (ADCs) effectively address the shuttle effect and sluggish redox kinetics in Li–S batteries. With nearly 100% atomic utilization and tunable coordination environments, ADCs enhance LiPSs adsorption, lower conversion barriers, and accelerate sulfur redox reactions.
Haoyang Xu, Zhenfeng Li, Yue Fei, Ali Mohammadi, Ge Li   +4 more
wiley   +1 more source