Molecular dynamics simulation-directed rational design of nanoporous graphitic carbon nitride membranes for water desalination

2020 ◽  
pp. 118869
Author(s):  
Yichang Liu ◽  
Ziwei Cheng ◽  
Meiru Song ◽  
Lizhi Jiang ◽  
Gang Fu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Rational Design ◽  
Carbon Nitride ◽  
Graphitic Carbon ◽  
Water Desalination ◽  
Dynamics Simulation ◽  
Graphitic Carbon Nitride

Rational Design and Engineering of a Mutant Variant of Urate Oxidase as a Therapeutic Enzyme: A Molecular Dynamics Simulation Approach

2017 ◽  
Vol 13 (1) ◽  
pp. 30-38
Author(s):  
Sajjad Ahrari ◽  
Fatemeh Dabbagh ◽  
Sobhan Ahrari ◽  
Younes Ghasemi ◽  
Navid Mogharrab ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Rational Design ◽  
Dynamics Simulation ◽  
Urate Oxidase ◽  
Simulation Approach ◽  
Mutant Variant

The effect of amino substituents on the interactions of quinazolone derivatives with c-KIT G-quadruplex: insight from molecular dynamics simulation study for rational design of ligands

RSC Advances ◽  
2015 ◽  
Vol 5 (93) ◽  
pp. 76642-76650 ◽  
Author(s):  
Kiana Gholamjani Moghaddam ◽  
Seyed Majid Hashemianzadeh
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Rational Design ◽  
Ligand Design ◽  
Dynamics Simulation ◽  
Rational Ligand Design ◽  
G Quadruplex ◽  
Ligand Interactions ◽  
Insight Into

Our study provides insight into the effect of different substituents on the G-quadruplex–ligand interactions which helps us rational ligand design.

scholarly journals Comparative Studies on Water Self-Diffusivity Confined in Graphene Nanogap: Molecular Dynamics Simulation

2016 ◽  
Author(s):  
Mohammad Moulod ◽  
Gisuk Hwang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Surface Energy ◽  
Water Transport ◽  
Surface Interactions ◽  
Bulk Water ◽  
Water Desalination ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Interatomic Potentials

Fundamental understanding of the water in graphene is crucial to optimally design and operate the sustainable energy, water desalination, and bio-medical systems. A numerous atomic-scale studies have been reported, primarily articulating the surface interactions (interatomic potentials) between the water and graphene. However, a systematic comparative study among the various interatomic potentials is rare, especially for the water transport confined in the graphene nanostructure. In this study, the effects of different interatomic potentials and gap sizes on water self-diffusivity are investigated using the molecular dynamics simulation at T = 300 K. The water is confined in the rigid graphene nanogap with the various gap sizes Lz = 0.7 to 4.17 nm, using SPC/E and TIP3P water models. The water self-diffusivity is calculated using the mean squared displacement approach. It is found that the water self-diffusivity in the confined region is lower than that of the bulk water, and it decreases as the gap size decreases and the surface energy increases. Also, the water self-diffusivity nearly linearly decreases with the increasing surface energy to reach the bulk water self-diffusivity at zero surface energy. The obtained results provide a roadmap to fundamentally understand the water transport properties in the graphene geometries and surface interactions.

scholarly journals Graphitic Carbon Nitride Materials for Photocatalytic Hydrogen Production via Water Splitting: A Short Review

Catalysts ◽  
2019 ◽  
Vol 9 (10) ◽  
pp. 805 ◽  
Author(s):  
Seong Jun Mun ◽  
Soo-Jin Park
Keyword(s):  
Hydrogen Production ◽  
Water Splitting ◽  
Rational Design ◽  
Carbon Nitride ◽  
Clean Energy ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Future Research ◽  
Metal Doping ◽  
Photocatalytic Hydrogen Production

The generation of photocatalytic hydrogen via water splitting under light irradiation is attracting much attention as an alternative to solve such problems as global warming and to increase interest in clean energy. However, due to the low efficiency and selectivity of photocatalytic hydrogen production under solar energy, a major challenge persists to improve the performance of photocatalytic hydrogen production through water splitting. In recent years, graphitic carbon nitride (g-C3N4), a non-metal photocatalyst, has emerged as an attractive material for photocatalytic hydrogen production. However, the fast recombination of photoexcited electron–hole pairs limits the rate of hydrogen evolution and various methods such as modification, heterojunctions with semiconductors, and metal and non-metal doping have been applied to solve this problem. In this review, we cover the rational design of g-C3N4-based photocatalysts achieved using methods such as modification, metal and non-metal doping, and heterojunctions, and we summarize recent achievements in their application as hydrogen production photocatalysts. In addition, future research and prospects of hydrogen-producing photocatalysts are also reviewed.

Molecular‐Dynamics‐Simulation‐Directed Rational Design of Nanoreceptors with Targeted Affinity

2019 ◽  
Vol 131 (23) ◽  
pp. 7784-7789 ◽  
Author(s):  
Xiaohuan Sun ◽  
Laura Riccardi ◽  
Federico De Biasi ◽  
Federico Rastrelli ◽  
Marco De Vivo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Rational Design ◽  
Dynamics Simulation
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