Recent progress in theoretical and computational studies on the utilization of lignocellulosic materials

2019 ◽  
Vol 21 (1) ◽  
pp. 9-35 ◽  
Author(s):  
Yaqin Zhang ◽  
Hongyan He ◽  
Yanrong Liu ◽  
Yanlei Wang ◽  
Feng Huo ◽  
...  
Keyword(s):  
Recent Progress ◽  
Catalytic Conversion ◽  
Computational Studies ◽  
Lignocellulosic Materials ◽  
Simulation Studies ◽  
Lignocellulose Utilization

The simulation studies provide an in-depth understanding of the mechanisms of lignocellulose utilizationviadissolution, catalytic conversion and pyrolysis.

Recent progress in bioethanol production from lignocellulosic materials: A review

2016 ◽  
Vol 13 (14) ◽  
pp. 1413-1441 ◽  
Author(s):  
Fazal Haq ◽  
Hazrat Ali ◽  
Muhammad Shuaib ◽  
Malik Badshah ◽  
Syed Waqas Hassan ◽  
...  
Keyword(s):  
Recent Progress ◽  
Lignocellulosic Materials ◽  
Bioethanol Production

Simulation studies of the glass transition of polymers: Recent progress

1999 ◽  
Author(s):  
K. Binder ◽  
C. Bennemann ◽  
J. Baschnagel ◽  
W. Paul
Keyword(s):  
Glass Transition ◽  
Recent Progress ◽  
Simulation Studies

Recent progress in the thermal and catalytic conversion of lignin

2019 ◽  
Vol 111 ◽  
pp. 422-441 ◽  
Author(s):  
Jeong-Myeong Ha ◽  
Kyung-Ran Hwang ◽  
Young-Min Kim ◽  
Jungho Jae ◽  
Kwang Ho Kim ◽  
...  
Keyword(s):  
Recent Progress ◽  
Catalytic Conversion

Efficient catalytic conversion of terminal/internal epoxides to cyclic carbonates by porous Co(ii) MOF under ambient conditions: structure–property correlation and computational studies

2019 ◽  
Vol 7 (6) ◽  
pp. 2884-2894 ◽  
Author(s):  
Bhavesh Parmar ◽  
Parth Patel ◽  
Renjith S. Pillai ◽  
Rukhsana I. Kureshy ◽  
Noor-ul H. Khan ◽  
...  
Keyword(s):  
Heterogeneous Catalyst ◽  
Catalytic Conversion ◽  
Ambient Condition ◽  
Computational Studies ◽  
Cyclic Carbonates ◽  
Structure Property ◽  
Ambient Conditions ◽  
Property Correlation

Efficient CO2 capture/utilization by Co(ii) MOF as a heterogeneous catalyst in CO2–epoxide cycloaddition at ambient condition has been investigated and correlated with computational studies.

scholarly journals A Comprehensive Review of Recent Progress on GaN High Electron Mobility Transistors: Devices, Fabrication and Reliability

Electronics ◽  
2018 ◽  
Vol 7 (12) ◽  
pp. 377 ◽  
Author(s):  
Fanming Zeng ◽  
Judy An ◽  
Guangnan Zhou ◽  
Wenmao Li ◽  
Hui Wang ◽  
...  
Keyword(s):  
Electron Mobility ◽  
Recent Progress ◽  
High Electron Mobility Transistors ◽  
Device Fabrication ◽  
High Electron ◽  
Simulation Studies ◽  
High Electron Mobility ◽  
Electron Mobility Transistors ◽  
Device Structures ◽  
High Frequency Devices

GaN based high electron mobility transistors (HEMTs) have demonstrated extraordinary features in the applications of high power and high frequency devices. In this paper, we review recent progress in AlGaN/GaN HEMTs, including the following sections. First, challenges in device fabrication and optimizations will be discussed. Then, the latest progress in device fabrication technologies will be presented. Finally, some promising device structures from simulation studies will be discussed.

scholarly journals Rational Development of a Novel Hydrogel as a pH-Sensitive Controlled Release System for Nifedipine

Polymers ◽  
2018 ◽  
Vol 10 (7) ◽  
pp. 806 ◽  
Author(s):  
Fabián Avila-Salas ◽  
Yeray Rodriguez Nuñez ◽  
Adolfo Marican ◽  
Ricardo Castro ◽  
Jorge Villaseñor ◽  
...  
Keyword(s):  
Maleic Acid ◽  
Ph Sensitive ◽  
Dynamics Simulation ◽  
Computational Studies ◽  
Simulation Studies ◽  
Interaction Energies ◽  
Design Synthesis ◽  
Rational Development ◽  
Structural Blocks

This work depicts the rational development (in-silico design, synthesis, characterization and in-vitro evaluation) of polyvinyl alcohol hydrogels (PVAH) cross-linked with maleic acid (MA) and linked to γ-cyclodextrin molecules (γ-CDPVAHMA) as systems for the controlled and sustained release of nifedipine (NFD). Through computational studies, the structural blocks (PVA chain + dicarboxylic acid + γ-CD) of 20 different hydrogels were evaluated to test their interaction energies (ΔE) with NFD. According to the ΔE obtained, the hydrogel cross-linked with maleic acid was selected. To characterize the intermolecular interactions between NFD and γ-CDPVAHMA, molecular dynamics simulation studies were carried out. Experimentally, three hydrogel formulations with different proportions of γ-CD (2.43%, 3.61% and 4.76%) were synthesized and characterized. Both loading and release of NFD from the hydrogels were evaluated at acid and basic pH. The computational and experimental results show that γ-CDs linked to the hydrogels were able to form 1:1 inclusion complexes with NFD molecules. Finally, γ-CDPVAHMA-3 demonstrated to be the best pH-sensitive release platform for nifedipine. Its effectiveness could significantly reduce the adverse effects caused by the anticipated release of NFD in the stomach of patients.

Recent progress in catalytic conversion of microalgae oil to green hydrocarbon: A review

2017 ◽  
Vol 79 ◽  
pp. 116-124 ◽  
Author(s):  
Min-Yee Choo ◽  
Lee Eng Oi ◽  
Pau Loke Show ◽  
Jo-Shu Chang ◽  
Tau Chuan Ling ◽  
...  
Keyword(s):  
Recent Progress ◽  
Catalytic Conversion ◽  
Microalgae Oil

scholarly journals Surface Chemistry of Perovskite Oxynitride Photocatalysts: A Computational Perspective

2021 ◽  
Vol 75 (3) ◽  
pp. 202-207
Author(s):  
Maria Bouri ◽  
Silviya Ninova ◽  
Hassan Ouhbi ◽  
Nathalie Vonrüti ◽  
Ulrich Aschauer
Keyword(s):  
Surface Chemistry ◽  
Recent Progress ◽  
Atomic Scale ◽  
Detailed Knowledge ◽  
Computational Studies ◽  
Future Directions ◽  
Bulk Properties ◽  
Pure Oxide ◽  
Computational Perspective ◽  
Made In

Perovskite oxynitrides are an established class of photocatalyst materials for water splitting. Previous computational studies have primarily focused on their bulk properties and have drawn relevant conclusions on their light absorption and charge transport properties. The actual catalytic conversions, however, occur on their surfaces and a detailed knowledge of the atomic-scale structure and processes on oxynitride surfaces is indispensable to further improve these materials. In this contribution, we summarize recent progress made in the understanding of perovskite oxynitride surfaces, highlight key processes that set these materials apart from their pure oxide counterparts and discuss challenges and possible future directions for research on oxynitrides.

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