scholarly journals Prediction of the Chapman–Jouguet chemical equilibrium state in a detonation wave from first principles based reactive molecular dynamics

2016 ◽  
Vol 18 (3) ◽  
pp. 2015-2022 ◽  
Author(s):  
Dezhou Guo ◽  
Sergey V. Zybin ◽  
Qi An ◽  
William A. Goddard III ◽  
Fenglei Huang
Keyword(s):  
Molecular Dynamics ◽  
Detonation Wave ◽  
First Principles ◽  
Synthesis And Characterization ◽  
First Principle ◽  
New Materials ◽  
Dynamic Simulations ◽  
Reactive Molecular Dynamics ◽  
Measure Of Performance

This Rx2CJ first principle based protocol for predicting the CJ state provides the matching point between atomistic reaction dynamic simulations and the macroscopic properties of detonation, and can be used as a measure of performance for in silico synthesis and characterization of new materials.

scholarly journals Synthesis and Characterization of a Bioconjugate Based on Oleic Acid and L-Cysteine

Polymers ◽  
2021 ◽  
Vol 13 (11) ◽  
pp. 1791
Author(s):  
Marco Vizcarra-Pacheco ◽  
María Ley-Flores ◽  
Ana Mizrahim Matrecitos-Burruel ◽  
Ricardo López-Esparza ◽  
Daniel Fernández-Quiroz ◽  
...  
Keyword(s):  
Oleic Acid ◽  
Materials Science ◽  
Critical Micellar Concentration ◽  
Synthesis And Characterization ◽  
New Materials ◽  
Visible Spectroscopy ◽  
Amide Bonds ◽  
Transmission Electron ◽  
Self Assembled

One of the main challenges facing materials science today is the synthesis of new biodegradable and biocompatible materials capable of improving existing ones. This work focused on the synthesis of new biomaterials from the bioconjugation of oleic acid with L-cysteine using carbodiimide. The resulting reaction leads to amide bonds between the carboxylic acid of oleic acid and the primary amine of L-cysteine. The formation of the bioconjugate was corroborated by Fourier transform infrared spectroscopy (FTIR), Raman spectroscopy, and nuclear magnetic resonance (NMR). In these techniques, the development of new materials with marked differences with the precursors was confirmed. Furthermore, NMR has elucidated a surfactant structure, with a hydrophilic part and a hydrophobic section. Ultraviolet-visible spectroscopy (UV-Vis) was used to determine the critical micellar concentration (CMC) of the bioconjugate. Subsequently, light diffraction (DLS) was used to analyze the size of the resulting self-assembled structures. Finally, transmission electron microscopy (TEM) was obtained, where the shape and size of the self-assembled structures were appreciated.

FIRST-PRINCIPLES INVESTIGATION OF REACTIVE MOLECULAR DYNAMICS IN DETONATING RDX AND TATB

2009 ◽  
Author(s):  
I. I. Oleynik ◽  
A. C. Landerville ◽  
C. T. White ◽  
Mark Elert ◽  
Michael D. Furnish ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Reactive Molecular Dynamics

Na ion dynamics in P2-Nax[Ni1/3Ti2/3]O2: a combination of quasi-elastic neutron scattering and first-principles molecular dynamics study

2020 ◽  
Vol 8 (47) ◽  
pp. 25290-25297
Author(s):  
Qian Chen ◽  
Niina H. Jalarvo ◽  
Wei Lai
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
First Principles ◽  
Md Simulations ◽  
First Principle ◽  
Ion Dynamics ◽  
Elastic Neutron ◽  
Elastic Neutron Scattering ◽  
First Principles Molecular Dynamics

The Na dynamics in P2-Nax[Ni1/3Ti2/3]O2 were investigated through a combination of QENS experiments and first-principle MD simulations.

Classical versus ab initio structural relaxation: electronic excitations and optical properties of Ge nanocrystals embedded in a SiC matrix

2004 ◽  
Vol 832 ◽  
Author(s):  
Giancarlo Cappellini ◽  
H.-Ch. Weissker ◽  
D. De Salvator ◽  
J. Furthmüller ◽  
F. Bechstedt ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Optical Properties ◽  
Ab Initio ◽  
First Principles ◽  
Electronic Excitation ◽  
First Principle ◽  
Electronic Excitations ◽  
Combined Method ◽  
Classical Molecular Dynamics ◽  
Ge Nanocrystals

ABSTRACTWe discuss and test a combined method to efficiently perform ground- and excited-state calculations for relaxed structures using both a quantum first-principles approach and a classical molecular-dynamics scheme. We apply this method to calculate the ground state, the optical properties, and the electronic excitations of Ge nanoparticles embedded in a cubic SiC matrix. Classical molecular dynamics is used to relax the large-supercell system. First-principles quantum techniques are then used to calculate the electronic structure and, in turn, the electronic excitation and optical properties. The proposed procedure is tested with data resulting from a full first-principles scheme. The agreement is quantitatively discussed between the results after the two computational paths with respect to the structure, the optical properties, and the electronic excitations. The combined method is shown to be applicable to embedded nanocrystals in large simulation cells for which the first-principle treatment of the ionic relaxation is presently out of reach, whereas the electronic, optical and excitation properties can already be obtained ab initio. The errors incurred from the relaxed structure are found to be non-negligible but controllable.

Adsorption and Diffusion of Aluminum, Gallium and Indium Atoms on Semi-Polar Gallium Nitride Substrate Surface: A First Principle Simulation

2014 ◽  
Vol 1015 ◽  
pp. 598-601
Author(s):  
Han Yan ◽  
Pei Wang
Keyword(s):  
Molecular Dynamics ◽  
Gallium Nitride ◽  
Adsorption Energy ◽  
First Principles ◽  
Substrate Surface ◽  
Diffusion Barriers ◽  
First Principle ◽  
Barrier Energy ◽  
Calculation Results ◽  
And Diffusion

The first principles simulations are performed to investigate the adsorption and diffusion of aluminum, gallium and indium atoms on semi-polar gallium nitrides surface, the calculations are performed by using the Car–Parrinello molecular dynamics (CPMD) method. The aluminum ad-atoms adsorption in path 1 and path 3 are much stable than in path 2. The maximum adsorption energy of path1, path2 and path3 are different, which reveal that a different barrier energy pathway between indium ad-atom diffuse along path 1, path2 and path3. Our calculation results reveal that diffusion barriers of aluminum, gallium and indium atoms on semi-polar gallium nitride surface are anisotropy.

Synthesis and characterization of new materials with pyrrole units and their semiconductor behavior

2016 ◽  
Vol 1819 ◽  
Author(s):  
Olivia Monroy ◽  
Lioudmila Fomina ◽  
Roberto Salcedo
Keyword(s):  
Aromatic Ring ◽  
Aromatic Amines ◽  
Organic Materials ◽  
Theoretical Calculations ◽  
Synthesis And Characterization ◽  
New Materials ◽  
Semiconductor Behavior ◽  
Semiconducting Behavior

ABSTRACTNew organic materials with semiconductor behavior were prepared from diphenyldiacetylene and aromatic amines with withdrawing groups by Reisch-Schulte reaction and characterized by IR, RMN spectroscopy. The obtained materials share the property of having electron withdrawing groups joint to the attached aromatic ring, it seems this feature accounts in large fashion to improve the semiconducting behavior of this kind of substances, this topic was studied by means theoretical calculations and the results are also discussed. The calculations were carried out by means the Gaussian09 software and all the involved species were geometrically optimized.

Synthesis and characterization of MMA–NaAlg/hydroxyapatite composite and the interface analyse with molecular dynamics

2009 ◽  
Vol 77 (2) ◽  
pp. 331-337 ◽  
Author(s):  
Weihu Yang ◽  
Li Zhang ◽  
Lan Wu ◽  
Junfeng Li ◽  
Jiang Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Synthesis And Characterization ◽  
Hydroxyapatite Composite

Preparation, Structure, And Electronic Properties Of Amorphous Gaas By Tight-Binding Molecular Dynamics

1993 ◽  
Vol 321 ◽  
Author(s):  
C. Molteni ◽  
L. Colombo ◽  
L. Miglio
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Large Scale ◽  
Tight Binding ◽  
Computer Experiment ◽  
Dynamics Simulation ◽  
First Principles Calculations ◽  
Amorphous Network ◽  
Large Scale Simulations

ABSTRACTWe investigate the short-range structural properties of a-GaAs as obtained in a computer experiment based on a tight-binding molecular dynamics simulation. The amorphous configuration is obtained by quenching a liquid sample well equilibrated at T=1600 K. A detailed characterization of the topology and defect distribution of the amorphous network is presented and discussed. The electronic structure of our sample is calculated as well. Finally, we discuss the reliability and transferability of the present computational scheme for large-scale simulations of compound semiconductor materials by comparing our results to first-principles calculations.

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