C2N: an excellent two-dimensional monolayer membrane for He separation

2015 ◽  
Vol 3 (42) ◽  
pp. 21351-21356 ◽  
Author(s):  
Lei Zhu ◽  
Qingzhong Xue ◽  
Xiaofang Li ◽  
Tiantian Wu ◽  
Yakang Jin ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Md Simulations ◽  
Separation Performance ◽  
Two Dimensional ◽  
Functional Theory

Using the first-principles density functional theory (DFT) and molecular dynamics (MD) simulations, we investigate the He separation performance of a porous C2N monolayer synthesized recently.

Nitrogen-Modified Graphdiyne as a Promising Membrane for Helium Separation: First-Principles and Molecular Dynamics Simulations

2017 ◽  
Vol 381 ◽  
pp. 20-25 ◽  
Author(s):  
Jing Xu ◽  
Jing Li ◽  
Hai Jun Liu ◽  
Lian Ming Zhao
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Density Functional ◽  
Strong Stability ◽  
Md Simulations ◽  
Separation Performance ◽  
Functional Theory ◽  
Gas Separation Membrane ◽  
Separation Membrane ◽  
Dynamics Simulations

The He separation performance of the N-modified graphdiyne monolayer (N-GDY) was studied by using both the first-principles density functional theory (DFT) and molecular dynamics (MD) simulations. The high cohesive energy of 7.24 eV/atom confirmed the strong stability of N-GDY for a gas separation membrane. Based on the calculations, the N-GDY membrane was found to exhibit extremely high He permeance (4.8 ×10-3 mol/m2·s·Pa at 100 K) and selectivities of He/H2O, He/Ar, He/N2, He/CO, He/CO2, and He/CH4 (102~1012 at 300 K). Therefore, N-GDY should be a good candidate for He separation from natural gas.

Low-dimensional HfS2 as SO2 adsorbent and gas sensor: Effect of water and sulfur vacancies

2021 ◽  
Author(s):  
Amina Bouheddadj ◽  
Tarik Ouahrani ◽  
Gbèdodé Wilfried KANNHOUNON ◽  
Boufatah Reda ◽  
Sumeya Bedrane ◽  
...  
Keyword(s):  
Climate Change ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Gas Sensor ◽  
First Principles ◽  
Density Functional ◽  
Two Dimensional ◽  
Functional Theory ◽  
Sensor Effect ◽  
Low Dimensional

First-principles based on density functional theory (DFT) calculations were performed to investigate the interaction of two-dimensional (2D) HfS2 with SO2, a harmful gas with implications for climate change. In particular,...

Width-dependent structural stability and magnetic properties of monolayer zigzag MoS2 nanoribbons

2017 ◽  
Vol 31 (03) ◽  
pp. 1750017 ◽  
Author(s):  
Yan-Ni Wen ◽  
Peng-Fei Gao ◽  
Xi Chen ◽  
Ming-Gang Xia ◽  
Yang Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Structural Stability ◽  
Magnetic Moment ◽  
First Principles ◽  
Density Functional ◽  
Electronic States ◽  
Two Dimensional ◽  
Functional Theory ◽  
Proportional Relationship

First-principles study based on density functional theory has been employed to investigate width-dependent structural stability and magnetic properties of monolayer zigzag MoS2 nanoribbons (ZZ-MoS2 NRs). The width N = 4–6 (the numbers of zigzag Mo–S chains along the ribbon length) are considered. The results show that all studied ZZ-MoS2 NRs are less stable than two-dimensional MoS2 monolayer, exhibiting that a broader width ribbon behaves better structural stability and an inversely proportional relationship between the structural stability (or the ribbon with) and boundary S–Mo interaction. Electronic states imply that all ZZ-MoS2 NRs exhibit magnetic properties, regardless of their widths. Total magnetic moment increases with the increasing width N, which is mainly ascribed to the decreasing S–Mo interaction of the two zigzag edges. In order to confirm this reason, a uniaxial tension strain is applied to ZZ-MoS2 NRs. It has been found that, with the increasing tension strain, the bond length of boundary S–Mo increases, at the same time, the magnetic moment increases also. Our results suggest the rational applications of ZZ-MoS2 NRs in nanoelectronics and spintronics.

scholarly journals Polydopamine and eumelanin molecular structures investigated with ab initio calculations

2017 ◽  
Vol 8 (2) ◽  
pp. 1631-1641 ◽  
Author(s):  
Chun-Teh Chen ◽  
Francisco J. Martin-Martinez ◽  
Gang Seob Jung ◽  
Markus J. Buehler
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Md Simulations ◽  
Molecular Structures ◽  
Brute Force ◽  
Functional Theory

A set of computational methods that contains a brute-force algorithmic generation of chemical isomers, molecular dynamics (MD) simulations, and density functional theory (DFT) calculations is reported and applied to investigate nearly 3000 probable molecular structures of polydopamine (PDA) and eumelanin.

Time-dependent vibrational spectral analysis of first principles trajectory of methylamine with wavelet transform

2017 ◽  
Vol 19 (15) ◽  
pp. 9912-9922 ◽  
Author(s):  
Sohag Biswas ◽  
Bhabani S. Mallik
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Spectral Analysis ◽  
First Principles ◽  
Density Functional ◽  
Time Dependent ◽  
Amine Group ◽  
Ambient Conditions ◽  
Functional Theory ◽  
Fluctuation Dynamics

The fluctuation dynamics of amine stretching frequencies, hydrogen bonds, dangling N–D bonds, and the orientation profile of the amine group of methylamine (MA) were investigated under ambient conditions by means of dispersion-corrected density functional theory-based first principles molecular dynamics (FPMD) simulations.

scholarly journals Carrier-mediated ferromagnetism in two-dimensional PtS2

RSC Advances ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 952-957 ◽  
Author(s):  
Konstantina Iordanidou ◽  
Michel Houssa ◽  
Clas Persson
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Hole Doping ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Impact

Using first principles calculations based on density functional theory the impact of hole doping on the magnetic and electronic properties of two dimensional PtS2 is studied.

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