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期刊论文 [81]
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Water adsorption and diffusion in phosphoric acid-based geopolymer using molecular modeling
期刊论文
OAI收割
JOURNAL OF SOLID STATE CHEMISTRY, 2023, 卷号: 320, 期号: -, 页码: -
作者:
Hu, Haixiang
;
Huang, Kangqiao
;
Zhou, Wei
;
Liu, Xinghong
;
Chang, Xiaolin
  |  
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2023/08/02
Phosphoric acid -based geopolymer (PABG)
Water adsorption and diffusion
Diffusion exponent
Macromolecular model
Molecular dynamics (MD) simulation
Effect of layer charge density and cation concentration on sorption behaviors of heavy metal ions in the interlayer and nanopore of montmorillonite: A molecular dynamics simulation
期刊论文
OAI收割
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 2023, 卷号: 657, 期号: -, 页码: -
作者:
Zhang, Wei
;
Li, Jiang-Shan
;
Chen, Shan-Xiong
;
Huang, Kang
  |  
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2023/08/02
Interlayer and nanopore
Layer charge
Cation ?s concentration
Montmorillonite
Molecular dynamics simulations
Visualizing water seepage dynamics in grotto relics via atom-based representative model
期刊论文
OAI收割
HERITAGE SCIENCE, 2023, 卷号: 11, 期号: 1
作者:
Wang, Junxia
  |  
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2023/08/02
Transport dynamics
Seepage channel
Grotto relics
Atom-based model
Pathway for Water Transport through Breathable Nanocomposite Membranes of PEBAX with Ionic Liquid [C12C1im]Cl
期刊论文
OAI收割
MEMBRANES, 2023, 卷号: 13, 期号: 9, 页码: 749
作者:
Cheng, Ziqi
;
Li, Shen
;
Tocci, Elena
;
Saielli, Giacomo
;
Gugliuzza, Annarosa
  |  
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2023/12/07
MIXED MATRIX MEMBRANES
SIMULATIONS
PERFORMANCE
ELECTROLYTES
TRANSITION
SEPARATION
CRYSTALS
BEHAVIOR
SURFACE
STATE
Phase coexistence in [C22/C1MIm]+[NO3]- ionic-liquid mixtures and first-order phase transitions from homogeneous liquid to smectic B by varying the cation ratio
期刊论文
OAI收割
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2023, 卷号: 25, 期号: 32, 页码: 21595-21603
作者:
Yao, Jie
;
Saielli, Giacomo
;
Meng, Fanlong
;
Wang, Yanting
  |  
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2023/12/07
Molecular dynamics simulation of phosphoric acid-based geopolymer
期刊论文
OAI收割
JOURNAL OF SOLID STATE CHEMISTRY, 2022, 卷号: 312, 期号: -, 页码: -
作者:
Huang, Kangqiao
;
Zhou, Wei
;
Hu, Haixiang
;
Liu, Xinghong
;
Chang, Xiaolin
  |  
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2023/08/02
Phosphoric acid-based geopolymer (PABG)
Molecular dynamics (MD) simulation
The modified Dreiding force field
The new macromolecular model
Structural and mechanical properties
Effects of the Layer Charge Location and Interlayer Cation on Rectorite Swelling Properties: Comparison between Molecular Dynamics Simulations and Experiments
期刊论文
OAI收割
JOURNAL OF PHYSICAL CHEMISTRY C, 2022, 卷号: 126, 期号: 22, 页码: 9597
作者:
Zhang, Wei
;
Chen, Shanxiong
;
Tong, Kaiwen
;
Li, Shichang
;
Huang, Kang
  |  
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2023/08/02
Room temperature bilayer water structures on a rutile TiO2(110) surface: hydrophobic or hydrophilic?
期刊论文
OAI收割
CHEMICAL SCIENCE, 2022, 卷号: 13, 期号: 35, 页码: 10546-10554
作者:
Qu, Mengyang
;
Huang, Gang
;
Liu, Xinyi
;
Nie, Xuechuan
;
Qi, Chonghai
  |  
收藏
  |  
浏览/下载:26/0
  |  
提交时间:2023/01/16
SUM-FREQUENCY GENERATION
MOLECULAR-DYNAMICS
INTERFACIAL WATER
TITANIUM-DIOXIDE
ELECTRON-TRANSFER
TIO2
SPECTROSCOPY
ADSORPTION
LAYER
PHOTOOXIDATION
Role of an Ice Surface in the Photoreaction of Coumarins
期刊论文
OAI收割
LANGMUIR, 2022, 卷号: 38, 期号: 37, 页码: 11346-11353
作者:
Zhang, Shizhong
;
Zhang, Chuanbiao
;
Fu, Yang
;
Li, Linhai
;
Huang, Chuanbing
  |  
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2023/01/16
SINGLE-CRYSTALS
CHEMISTRY
WATER
PHOTOCHEMISTRY
CYCLOADDITION
ADSORPTION
REACTIVITY
CHLORIDE
COMPLEX
LIGHT
The structuring effect of the alkyl domains on the polar network of ionic liquid mixtures: a molecular dynamics study
期刊论文
OAI收割
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2022, 卷号: 24, 期号: 31, 页码: 18783-18792
作者:
Mazzilli, Valerio
;
Wang, Yanting
;
Saielli, Giacomo
  |  
收藏
  |  
浏览/下载:10/0
  |  
提交时间:2023/01/16
SPATIAL HETEROGENEITY
AGGREGATION
SIMULATIONS
CATIONS