Results 121 to 130 of about 949,984 (294)

Toward Knowledge‐Based Workflows: A Semantic Approach to Atomistic Simulations for Mechanical and Thermodynamic Properties

Advanced Engineering Materials, EarlyView.
Knowledge‐based atomistic workflows are presented for mechanical and thermodynamic properties. By coupling modular simulations with ontology‐aligned metadata and provenance, Fe case studies on elastic behavior, defects, thermal properties, and Hall–Petch strengthening reveal how FAIR, queryable, and reusable simulation data can be generated. Mechanical
Abril Azócar Guzmán, Hoang‐Thien Luu, Sarath Menon, Tilmann Hickel, Nina Merkert, Stefan Sandfeld   +5 more
wiley   +1 more source

Effect of small-molecule organic matter on methane adsorption in anthracite

Journal of Saudi Chemical Society
This study employs the grand canonical ensemble Monte Carlo (GCMC) method to investigate the effect of small-molecule organic matter on methane adsorption in anthracite.
Dameng Gao, Jiawei Liang, Lin Hong, Dan Zheng, Zhi Yang, Jiren Wang   +5 more
doaj   +1 more source

Polymers and Thermodynamics

Croatica Chemica Acta, 1987
Classic thermodynamic equilibrium considerations, supported by simple molecular models, may lead to useful predictions about phase relationships in partially miscible systems that contain polymers. How quantitative the prediction is depends on the amount of experimental information, as well as, on the complexity of the system.
Koningsveld, R., Kleintjens, L.A., Nies, E.L.F.   +2 more
openaire   +2 more sources

Electrochemical Behavior of Flame‐Sprayed Sc‐Doped AlCoCrFeMo High‐Entropy Alloy Coatings in 3.5% Sodium Chloride Solution

Advanced Engineering Materials, EarlyView.
Scandium (Sc)‐doped AlCoCrFeMo HEA coatings are fabricated via flame spraying with 0.1, 0.3, and 0.5 wt% Sc additions. Among these, the HEA‐Sc0.3 coating exhibits the highest corrosion resistance, indicated by a more positive corrosion potential and lower current density.
Pankaj Kumar, Akash Vyas, Mohammad Aatif Qazi, Nashit Jalal, Maria Ophelia Jarligo, Mostafa Yakout, Jing Liu, André McDonald   +7 more
wiley   +1 more source

Cathodic Cage Plasma Deposition of Nanostructured Cu–Fe–Se Coatings on Poly(methyl Methacrylate)

Advanced Engineering Materials, EarlyView.
Nanostructured Cu–Fe–Se coatings are deposited on PMMA by a modified cathodic cage plasma process, enabling low‐temperature deposition on polymer substrates. A transition from discontinuous to compact morphology is observed with temperature, with optimal properties at 200°C, where improved CuFeSe2‐type bonding, lowest sheet resistance, and favorable ...
V. S. S. Sobrinho, M. Naeem, T. H. C. Costa, M. S. Libório, J. C. A. Queiroz, C. B. B. Luna, R. R. M. Sousa, P. S. Vieira, E. M. Araújo   +8 more
wiley   +1 more source

Prevention and control of gas and spontaneous coal combustion coupled disasters during mining withdrawal with roof cutting and pressure relief

Case Studies in Thermal Engineering
The gob-side entry retaining mining mode with roof cutting and pressure relief (GERRCPR) has improved coal mining efficiency but increases airflow leakage as the retaining roadway is exposed to the gob.
Zehao Jing, Xihua Zhou, Yanchang Li, Gang Bai, Lianchao Zhang   +4 more
doaj   +1 more source

Thermodynamics of Observations

Entropy
This work demonstrates that the four laws of classical thermodynamics apply to the statistics of symmetric observation distributions and provides examples of how this can be exploited in uncertainty assessments. First, an expression for the partition function Z is derived.
Arno Keppens, Jean-Christopher Lambert
openaire   +2 more sources

In Situ Constructed Magnetic Core‐Shell Hydrogen‐Bonded Organic Framework‐on‐Metal–Organic Framework Structure: an Efficient Catalyst for Peroxymonosulfate Activation

Advanced Functional Materials, EarlyView.
In this work, a magnetic core‐shell catalyst (HOF‐on‐Fe3O4/ZIF‐67) is successfully synthesized, consisting of a metal–organic framework (ZIF‐67) with magnetic Fe3O4 as the core and a porous hydrogen‐bonded organic framework (HOF) as the shell. The catalyst efficiently activated peroxymonosulfate, resulting in rapid and effective removal of water ...
Yingying Du, Chenhui Ding, Chao Deng, Susanta Banerjee, Seema Agarwal   +4 more
wiley   +1 more source

Prediction of coal mine gas emission based on SHSCOA-BiLSTM model

Journal of Applied Science and Engineering
Accurate prediction of coal mine gas emission is crucial for disaster prevention, yet challenging due to complex, non-stationary data and traditional models’ tendency to converge to local optima.
JIA Jinzhang, Wang Yixing, JIA Peng, Che Defu   +3 more
doaj   +1 more source

Photoswitchable Conductive Metal–Organic Frameworks

Advanced Functional Materials, EarlyView.
A conductive material where the conductivity can be modulated remotely by irradiation with light is presented. It is based on films of conductive metal–organic framework type Cu3(HHTP)2 with embedded photochromic molecules such as azobenzene, diarylethene, spiropyran, and hexaarylbiimidazole in the pores.
Yidong Liu, Mersad Mostaghimi, Abhinav Chandresh, Saibal Jana, Wolfgang Wenzel, Lars Heinke   +5 more
wiley   +1 more source