Towards Rational Design of Functional Fluoride and Oxyfluoride Materials from First Principles

2021 ◽  
Author(s):  
Nenian Charles
Keyword(s):  
First Principles ◽  
Rational Design

First-principles study of the impact of chemical doping and functional groups on the absorption spectra of graphene

2021 ◽  
Author(s):  
Iyyappa Rajan Panneerselvam ◽  
Pranay Chakraborty ◽  
qiong nian ◽  
Yongfeng Lu ◽  
Yiliang Liao ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
First Principles ◽  
Silicon Germanium ◽  
Rational Design ◽  
Dielectric Constants ◽  
Flat Band ◽  
Chemical Doping ◽  
Optical Processing ◽  
Electronic Band ◽  
The Impact

Abstract The rational design of the electronic band structures and the associated properties (e.g., optical) of advanced materials has remained challenging for crucial applications in optoelectronics, solar desalination, advanced manufacturing technologies, etc. In this work, using first-principles calculations, we studied the prospects of tuning the absorption spectra of graphene via defect engineering, i.e., chemical doping and oxidation. Our computational analysis shows that graphene functionalization with single hydroxyl and carboxylic acid fails to open a band gap in graphene. While single epoxide functionalization successfully opens a bandgap in graphene and increases absorptivity, however, other optical properties such as reflection, transmission, and dielectric constants are significantly altered. Boron and nitrogen dopants lead to p- and n-type doping, respectively, while fluorine dopants or a single-carbon atomic vacancy cannot create a significant bandgap in graphene. By rigorously considering the spin-polarization effect, we find that titanium, zirconium, and hafnium dopants can create a bandgap in graphene via an induced flat band around the Fermi level as well as the collapse of the Dirac cone. In addition, silicon, germanium, and tin dopants are also effective in improving the optical characteristics. Our work is important for future experimental work on graphene for laser and optical processing applications.

scholarly journals Band engineering and rational design of high-performance thermoelectric materials by first-principles

2016 ◽  
Vol 2 (2) ◽  
pp. 114-130 ◽  
Author(s):  
Lili Xi ◽  
Jiong Yang ◽  
Lihua Wu ◽  
Jihui Yang ◽  
Wenqing Zhang
Keyword(s):  
Thermoelectric Materials ◽  
First Principles ◽  
High Performance ◽  
Rational Design ◽  
Band Engineering

scholarly journals First-principles model of optimal translation factors stoichiometry

2021 ◽  
Author(s):  
Jean-Benoît Lalanne ◽  
Gene-Wei Li
Keyword(s):  
First Principles ◽  
Rational Design ◽  
Mrna Translation ◽  
Central Process ◽  
Growth Optimization ◽  
Translation Factors ◽  
Diffusion Constants ◽  
Quantitative Understanding ◽  
Flux Model ◽  
Enzymatic Pathways

AbstractEnzymatic pathways have evolved uniquely preferred protein expression stoichiometry in living cells, but our ability to predict the optimal abundances from basic properties remains underdeveloped. Here we report a biophysical, first-principles model of growth optimization for core mRNA translation, a multi-enzyme system that involves proteins with a broadly conserved stoichiometry spanning two orders of magnitude. We show that a parsimonious flux model constrained by proteome allocation is sufficient to predict the conserved ratios of translation factors through maximization of ribosome usage The analytical solutions, without free parameters, provide an interpretable framework for the observed hierarchy of expression levels based on simple biophysical properties, such as diffusion constants and protein sizes. Our results provide an intuitive and quantitative understanding for the construction of a central process of life, as well as a path toward rational design of pathway-specific enzyme expression stoichiometry.

scholarly journals Structural Evolution, Redox Mechanism, and Ionic Diffusion in Rhombohedral Na2FeFe(CN)6 for Sodium-Ion Batteries: First-Principles Calculations

2022 ◽  
Author(s):  
Ya-Ping Wang ◽  
B. P. Hou ◽  
Xin-Rui Cao ◽  
Shunqing Wu ◽  
Zi-Zhong Zhu
Keyword(s):  
First Principles ◽  
Rational Design ◽  
Low Cost ◽  
Magnetic Moments ◽  
Three Dimensional ◽  
Structural Evolution ◽  
Sodium Ion ◽  
High Rate ◽  
Sodium Ion Batteries ◽  
First Principles Calculations

Abstract Prussian blue analogs (Na2FeFe(CN)6) have been regarded as potential cathode materials for sodium-ion batteries (SIBs) due to their low-cost iron resources and open framework. Herein, the detailed first-principles calculations have been performed to investigate the electrochemical properties of NaxFeFe(CN)6 during Na ion extraction. The material undergoes a phase transition from a dense rhombohedral to open cubic structure upon half-desodiation, which is resulted from competition of the Na−N Coulomb attraction and d−π covalent bonding of Fe−N. The analyses on the density of states, magnetic moments and Bader charges of NaxFeFe(CN)6 reveal that there involve in the successive redox reactions of high-spin Fe2+/Fe3+ and low-spin Fe2+/Fe3+ couples during desodiation. Moreover, the facile three-dimensional diffusion channels for Na+ ions exhibit low diffusion barriers of 0.4 eV ~ 0.44 eV, which ensures a rapid Na+ transport in the NaxFeFe(CN)6 framework, contributing to high rate performance of the battery. This study gives a deeper understanding of the electrochemical mechanisms of NaxFeFe(CN)6 during Na+ extraction, which is beneficial for the rational design of superior PBA cathodes for SIBs.

scholarly journals First-principles model of optimal translation factors stoichiometry

eLife ◽  
2021 ◽  
Vol 10 ◽  
Author(s):  
Jean-Benoît Lalanne ◽  
Gene-Wei Li
Keyword(s):  
First Principles ◽  
Rational Design ◽  
Mrna Translation ◽  
Central Process ◽  
Growth Optimization ◽  
Translation Factors ◽  
Diffusion Constants ◽  
Quantitative Understanding ◽  
Flux Model ◽  
Enzymatic Pathways

Enzymatic pathways have evolved uniquely preferred protein expression stoichiometry in living cells, but our ability to predict the optimal abundances from basic properties remains underdeveloped. Here we report a biophysical, first-principles model of growth optimization for core mRNA translation, a multi-enzyme system that involves proteins with a broadly conserved stoichiometry spanning two orders of magnitude. We show that predictions from maximization of ribosome usage in a parsimonious flux model constrained by proteome allocation agree with the conserved ratios of translation factors. The analytical solutions, without free parameters, provide an interpretable framework for the observed hierarchy of expression levels based on simple biophysical properties, such as diffusion constants and protein sizes. Our results provide an intuitive and quantitative understanding for the construction of a central process of life, as well as a path toward rational design of pathway-specific enzyme expression stoichiometry.

Rational design of bifunctional ORR/OER catalysts based on Pt/Pd-doped Nb2CT2 MXene by first-principles calculations

2020 ◽  
Vol 8 (6) ◽  
pp. 3097-3108 ◽  
Author(s):  
Dongxiao Kan ◽  
Dashuai Wang ◽  
Xilin Zhang ◽  
Ruqian Lian ◽  
Jing Xu ◽  
...  
Keyword(s):  
First Principles ◽  
Rational Design ◽  
Bifunctional Catalyst ◽  
First Principles Calculations

Nb2CF2–VF–Pt is confirmed to be the best bifunctional catalyst toward ORR and OER, with relative low theoretical overpotentials (0.40 V for ORR and 0.37 V for OER).

Molecular Mechanisms of Anti-Wear Pad Formation and Functionality

2005 ◽  
Author(s):  
Nicholas J. Mosey ◽  
Martin H. Mu¨ser ◽  
Tom K. Woo
Keyword(s):  
First Principles ◽  
Rational Design ◽  
Molecular Mechanisms ◽  
Cross Linking ◽  
Form And Function ◽  
Zinc Phosphates ◽  
Mechanical Devices ◽  
Dynamics Simulations ◽  
And Function ◽  
Induced Changes

Wear limits the lifespan of many mechanical devices with moving parts. To reduce wear, lubricants are frequently enriched with additives that form protective pads on rubbing surfaces. With first-principles molecular dynamics simulations of pads derived from commercial additives, namely zinc-phosphates, we unravel the molecular origin of how anti-wear pads can form and function. These effects originate from pressure-induced changes in the coordination number of atoms acting as cross-linking agents, in this case zinc, to form chemically connected networks. The proposed mechanism explains a diverse body of experiments and promises to prove useful in the rational design of anti-wear additives that operate on a wider range of surface materials with reduced environmental side-effects.

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