Electronic reaction field cavity optimization: Extension to solvation of molecules

1999 ◽  
Author(s):  
Chao-Ping Hsu ◽  
Martin Head-Gordon ◽  
Teresa Head-Gordon
Keyword(s):  
Reaction Field

Using Low Temperature, Cost-effective and Green Methods to Carbon Nanohorn Synthesis

2019 ◽  
Vol 9 (2) ◽  
pp. 157-160
Author(s):  
Ali Hasani
Keyword(s):  
Laser Ablation ◽  
Melting Point ◽  
Palm Olein ◽  
Arc Discharge ◽  
Low Cost ◽  
The Other ◽  
High Yield ◽  
Reaction Field ◽  
Carbon Nanohorns ◽  
Graphite Rod

Background: Laser ablation method has high-yield and pure SWCNHs. On the other hand, arc discharge methods have low-cost production of SWCNHs. However, these techniques have more desirable features, they need special expertness to use high power laser or high current discharge that either of them produces very high temperature. As for the researches, the temperatures of these techniques are higher than 4727°C to vaporize the graphite. So, to become aware of the advantages of SWCNHs, it is necessary to find a new way to synthesize SWCNHs at a lower temperature. In other words, reaction field can be expandable at a moderate temperature. This paper reports a new way to synthesize SWCNHs at an extremely reduced temperature. Methods: According to this study, the role of N2 is the protection of the copper holder supporting the graphite rod by increasing heat transfer from the holder. After the current of 70 A was supplied to the system, the temperature of graphite rod was raised to 1600°C. It is obvious that this temperature is somehow higher than the melting point of palladium, 1555°C, and much lower than graphite melting point, 3497°C. Results: Based on the results, there are transitional precursors simultaneous with the SWCNHs. This composition can be created by distortion of the primary SWCNTs at the higher temperature. Subsequently, each SWCNTs have a tendency to be broken into individual horns. With increasing the concentration of the free horns, bud-like SWCNHs can be produced. Moreover, there are individual horns almost separated from the mass of single wall carbon nanohorns. This structure is not common in SWCNHs synthesized by the usual method such as arc discharge or laser ablation. Through these regular techniques, SWCNHs are synthesized as cumulative particles with diameters about 30-150 nm. Conclusion: A simple heating is needed for SWCNTs transformation to SWCNHs with the presence of palladium as catalyst. The well-thought-out mechanism for this transformation is that SWCNTs were initially changed to highly curled shape, and after that were formed into small independent horns. The other rout to synthesize SWCNHs is the pyrolysis of palm olein at 950°C with the assistance of zinc nitrate and ferrocene. Palm olein was used as a promising, bio-renewable and inexpensive carbon source for the production of carbon nanohorns.

scholarly journals Elastostatics of Bernoulli–Euler Beams Resting on Displacement-Driven Nonlocal Foundation

Nanomaterials ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 573
Author(s):  
Marzia Sara Vaccaro ◽  
Francesco Paolo Pinnola ◽  
Francesco Marotti de Sciarra ◽  
Raffaele Barretta
Keyword(s):  
Boundary Conditions ◽  
Structural Engineering ◽  
Beam Deflection ◽  
Soil Reaction ◽  
Differential Problem ◽  
Reaction Field ◽  
Ill Posed ◽  
Elastic Responses ◽  
Benchmark Solutions ◽  
Well Posed

The simplest elasticity model of the foundation underlying a slender beam under flexure was conceived by Winkler, requiring local proportionality between soil reactions and beam deflection. Such an approach leads to well-posed elastostatic and elastodynamic problems, but as highlighted by Wieghardt, it provides elastic responses that are not technically significant for a wide variety of engineering applications. Thus, Winkler’s model was replaced by Wieghardt himself by assuming that the beam deflection is the convolution integral between soil reaction field and an averaging kernel. Due to conflict between constitutive and kinematic compatibility requirements, the corresponding elastic problem of an inflected beam resting on a Wieghardt foundation is ill-posed. Modifications of the original Wieghardt model were proposed by introducing fictitious boundary concentrated forces of constitutive type, which are physically questionable, being significantly influenced on prescribed kinematic boundary conditions. Inherent difficulties and issues are overcome in the present research using a displacement-driven nonlocal integral strategy obtained by swapping the input and output fields involved in Wieghardt’s original formulation. That is, nonlocal soil reaction fields are the output of integral convolutions of beam deflection fields with an averaging kernel. Equipping the displacement-driven nonlocal integral law with the bi-exponential averaging kernel, an equivalent nonlocal differential problem, supplemented with non-standard constitutive boundary conditions involving nonlocal soil reactions, is established. As a key implication, the integrodifferential equations governing the elastostatic problem of an inflected elastic slender beam resting on a displacement-driven nonlocal integral foundation are replaced with much simpler differential equations supplemented with kinematic, static, and new constitutive boundary conditions. The proposed nonlocal approach is illustrated by examining and analytically solving exemplar problems of structural engineering. Benchmark solutions for numerical analyses are also detected.

Building premium secondary reaction field with a miniaturized capsule catalyst to realize efficient synthesis of a liquid fuel directly from syngas

2017 ◽  
Vol 7 (10) ◽  
pp. 1996-2000 ◽  
Author(s):  
Noriyuki Yamane ◽  
Yang Wang ◽  
Jie Li ◽  
Yingluo He ◽  
Peipei Zhang ◽  
...  
Keyword(s):  
Liquid Fuel ◽  
Secondary Reaction ◽  
Core Shell ◽  
Efficient Synthesis ◽  
Reaction Field

A premium secondary reaction field is built by miniaturized core–shell catalyst for synthesis of liquid fuel from syngas.

Solvent and temperature effects on the tautomerization of a carbonitrile molecule: A conductor-like polarizable continuum model (CPCM) study

2021 ◽  
Vol 20 (1) ◽  
pp. 59-68
Author(s):  
Zohreh Khanjari ◽  
Bita Mohtat ◽  
Reza Ghiasi ◽  
Hoorieh Djahaniani ◽  
Farahnaz Kargar Behbahani
Keyword(s):  
Gas Phase ◽  
Solvent Effects ◽  
Continuum Model ◽  
Solvent Polarity ◽  
Polarizable Continuum Model ◽  
Dielectric Constants ◽  
Frontier Orbitals ◽  
Reaction Field ◽  
Polarizable Continuum ◽  
Homo Lumo

This research examined the effects of solvent polarity and temperature on the tautomerization of a carbonitrile molecule at CAM-B3LYP/6-311G (d,p) level of theory. The selected solvents were n-hexane, diethyl ether, pyridine, ethanol, methanol, and water. The solvent effects were examined by the self-consistent reaction field theory (SCRF) based on conductor-like polarizable continuum model (CPCM). The solvent effects were explored on the energy barrier, frontier orbitals energies, and HOMO-LUMO gap. Dependencies of thermodynamic parameters (ΔG and ΔH) on the dielectric constants of solvents were also tested. Specifically, the temperature dependencies of the thermodynamics parameters were studied within 100–1000 K range. The rate constant of the tautomerism reaction was computed from 300 to 1200 K, in the gas phase.

scholarly journals Nanocomposites of Polyaniline and Cellulose Nanocrystals Prepared in Lyotropic Chiral Nematic Liquid Crystals

2013 ◽  
Vol 2013 ◽  
pp. 1-6 ◽  
Author(s):  
Dawei Zhang ◽  
Lihong Zhang ◽  
Bingzhe Wang ◽  
Guangzhe Piao
Keyword(s):  
Liquid Crystals ◽  
Cellulose Nanocrystals ◽  
Nematic Liquid Crystals ◽  
Weight Ratio ◽  
Asymmetric Reaction ◽  
Reaction Field ◽  
Electron Microscopies ◽  
Chiral Nematic ◽  
Before And After

Stable lyotropic chiral nematic liquid crystals (N*-LCs) of cellulose nanocrystals (CNs) were prepared via hydrolysis using sulfuric acid. The lyotropic N*-LCs were used as an asymmetric reaction field to synthesize polyaniline (PANI) onto CNs by in situ polymerization. As a primary step, we examined the mesophase transition of the N*-LCs of CNs suspension before and after in situ polymerization of aniline (ANI) by polarizing optical microscopy. The structure of nanocomposites of PANI/CNs was investigated at a microscopic level using Fourier transform infrared spectroscopy and X-ray diffraction. Influence of the CNs-to-ANI ratio on the morphology of the nanocomposites was also investigated at macroscopic level by scanning electron and transmission electron microscopies. It is found that the weight ratio of CNs to aniline in the suspension significantly influenced the size of the PANI particles and interaction between CNs and PANI. Moreover, electrical properties of the obtained PANI/CNs films were studied using standard four-probe technique. It is expected that the lyotropic N*-LCs of CNs might be available for an asymmetric reaction field to produce novel composites of conjugated materials.

Nuclear magnetic resonance solvent shifts of xenon. A test of the reaction field model

1981 ◽  
Vol 85 (25) ◽  
pp. 3772-3775 ◽  
Author(s):  
Thomas R. Stengle ◽  
Nicholas V. Reo ◽  
Kenneth L. Williamson
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Field Model ◽  
Reaction Field ◽  
Solvent Shifts ◽  
Nuclear Magnetic
Sign in / Sign up

Export Citation Format

Share Document