MOLECULAR-LEVEL

作品数：19被引量：32H指数：3
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相关机构：中国科学技术大学江汉大学更多>>
相关期刊：《Journal of Rare Earths》《Green Energy & Environment》《Science China Chemistry》《Science China Materials》更多>>
相关基金：国家自然科学基金中国博士后科学基金更多>>
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A Real-time Prediction System for Molecular-level Information of Heavy Oil Based on Machine Learning
《China Petroleum Processing & Petrochemical Technology》2024年第2期121-134,共14页Yuan Zhuang Wang Yuan Zhang Zhibo Yuan Yibo Yang Zhe Xu Wei Lin Yang Yan Hao Zhou Xin Zhao Hui Yang Chaohe 
the National Natural Science Foundation of China(22108307);the Natural Science Foundation of Shandong Province(ZR2020KB006);the Outstanding Youth Fund of Shandong Provincial Natural Science Foundation(ZR2020YQ17).
Acquiring accurate molecular-level information about petroleum is crucial for refining and chemical enterprises to implement the“selection of the optimal processing route”strategy.With the development of data predic...
关键词：heavy distillate oil molecular composition deep learning SHAP interpretation method 
Fast-Charging Sodium-Ion Batteries Enabled by Molecular-Level Designed Nitrogen and Phosphorus Codoped Mesoporous Soft Carbon
《Research》2024年第2期329-337,共9页Lei Liu Zhuzhu Du Jiaqi Wang Hongfang Du Sheng Wu Mengjun Li Yixuan Zhang Jinmeng Sun Zhipeng Sun Wei Ai 
supported by the National Natural Science Foundation of China(22279104,51902261,and 61935017);the National Key Research and Development Program of China(2020YFA0709900);the Guangdong Basic and Applied Basic Research Foundation(2020A1515110604);the Natural Science Basic Research Program of Shaanxi(2021JQ-107);the Natural Science Foundation of Ningbo(202003N4053 and 202003N4046);the Provincial Innovation and Entrepreneurship Training Program for College Students(S202110699517).
Soft carbons have attracted extensive interests as competitive anodes for fast-charging sodium-ion batteries(SIBs);however,the high-rate performance is still restricted by their large ion migration barriers and sluggi...
关键词：kinetics CARBONS LINKING 
Molecular-level proton acceptor boosts oxygen evolution catalysis to enable efficient industrial-scale water splitting
《Green Energy & Environment》2024年第2期344-355,共12页Yaobin Wang Qian Lu Xinlei Ge Feng Li Le Chen Zhihui Zhang Zhengping Fu Yalin Lu Yang Song Yunfei Bu 
supported by the National Natural Sci-ence Foundation of China(22272081),Jiangsu Provincial Specially Appointed Professors Foundation.
Industrial water splitting has long been suppressed by the sluggish kinetics of the oxygen evolution reaction(OER),which requires a catalyst to be efficient.Herein,we propose a molecular-level proton acceptor strategy...
关键词：Oxygen evolution reaction NANOFIBER Water splitting Proton acceptor PEROVSKITE 
Enhancing the environmental durability and flexibility of polymer electronics through nanostructured molecular-level protection tethered to surfaces
《Science China Materials》2023年第8期3375-3376,共2页Yang Li Guozhen Shen 
Flexible,biocompatible,and stretchable epidermal electronic devices possess remarkable capability to seamlessly interface with bionic biological systems and maintain reliable operation even during continuous body move...
关键词：DURABILITY MAINTAIN interface 
Covalent organic frameworks as electrode materials for rechargeable metal-ion batteries被引量：4
《Interdisciplinary Materials》2023年第2期231-259,共29页Manman Wu Zhen Zhou 
National Natural Science Foundation of China,Grant/Award Number:22209155。
Covalent organic frameworks(COFs),as a class of crystalline porous polymers,featuring designable structures,tunable frameworks,well-defined channels,and tailorable functionalities,have emerged as promising organic ele...
关键词：covalent organic frameworks electrode materials material-level modification metal-ion batteries molecular-level design 
“Nanocompoundsite”:Nano phased polymer dispersed in inorganic matrix via covalent bonds
《Nano Research》2022年第7期6582-6589,共8页Xiang Guo Pengfei Li Guoming Liu Ye Tian Zongbo Zhang Caihong Xu Lei Jiang 
The authors are grateful for the financial support from the Youth Innovation Promotion Association Chinese Academy of Sciences(CAS)and the National Natural Science Foundation of China(No.21922308).
Herein we demonstrate a new strategy to construct inorganic–organic“nanocompoundsite”,i.e.,a material that nano phased polymer is dispersed in consecutive inorganic matrix via covalent bonds,which is different from...
关键词：NANOCOMPOSITE nanocompoundsite INORGANIC-ORGANIC molecular-level confinement thermal stability 
Molecular-level Engineering of S-scheme Heterojunction:the Site-specific Role for Directional Charge Transfer被引量：9
《Chinese Journal of Structural Chemistry》2022年第6期3-5,共3页Jianjun Zhang Linxi Wang Mitra Mousavi Jahan B.Ghasemi Jiaguo Yu 
supported by the National Natural Science Foundation of China(Nos.51961135303 and 51932007);China Postdoctoral Science Foundation(No.2021TQ0310)。
The promising S-scheme heterojunction photocatalysts are considered as a novel frontier due to their superiority in various solar-driven energy-related applications.Recently,a novel atom-specific tailoring strategy ha...
关键词：S-scheme heterojunction functionalized Co-doped regulation directional electron-driving effect CO_(2)photoreduction 
Hydrogen solubility prediction for diesel molecules based on a modified Henry equation被引量：2
《Petroleum Science》2022年第1期363-374,共12页Run Guo Xiang Bai Yang Lu Lin-Zhou Zhang Xing-Ying Lan Zhen-Tao Chen Quan Shi Suo-Qi Zhao 
supported by the National Key Research and Development Program of China(No.2018YFA0702400);the Science Foundation of China University of Petroleum,Beijing(Nos.2462018BJC003 and 2462018QZDX04)。
Diesel hydrotreatment removes heteroatoms and polycyclic aromatics in diesel in the presence of highpressure hydrogen gas.The hydrogen solubility is the basis for hydrogen consumption prediction and process design/opt...
关键词：Diesel hydrotreatment Hydrogen solubility Modified henry equation Molecular-level compositional model 
Vacuum residue coking process simulation using molecular-level kinetic model coupled with vapor-liquid phase separation被引量：1
《Chinese Journal of Chemical Engineering》2022年第1期301-310,共10页Zhengyu Chen Xinhui Yao Dong Guan Suoqi Zhao Linzhou Zhang Chunming Xu 
supported by the National Natural Science Foun-dation of China(22021004 and U19B2002).
In this work,a molecular-level kinetic model was built to simulate the vacuum residue(VR)coking process in a semi-batch laboratory-scale reaction kettle.A series of reaction rules for heavy oil coking were summarized ...
关键词：Kinetic modeling Molecular engineering Vapor-liquid equilibrium Vacuum residue coking 
Developing molecular-level models for organic field-effect transistors
《National Science Review》2021年第4期162-175,共14页Haoyuan Li Jean-Luc Brédas 
supported by the University of Arizona and the Georgia Institute of Technology。
Organic field-effect transistors(OFETs)are not only functional devices but also represent an important tool for measuring the charge-transport properties of organic semiconductors(OSs).Thus,efforts to understand the p...
关键词：organic semiconductors charge transport kinetic Monte Carlo simulations mobility measurements gradual channel approximation 
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