Influence of water content on the [2σ+2σ+2π] cycloaddition of dimethyl azodicarboxylate with quadricyclane in mixed methanol–water solvents from QM/MM Monte Carlo simulations

2021 ◽  
Vol 23 (36) ◽  
pp. 20524-20532
Author(s):  
Lian Yang ◽  
Xudong Liu ◽  
Yan Zhang ◽  
Yongsheng Yang ◽  
Ying Xue
Keyword(s):  
Monte Carlo ◽  
Hydrogen Bonding ◽  
Monte Carlo Simulations ◽  
Water Content ◽  
Title Reaction ◽  
Rate Enhancement ◽  
Influence Of Water

QM/MM MC simulations indicate that special hydrogen bonding effects are the main origin for the rate enhancement of the title reaction in mixed CH3OH–H2O solvents.

scholarly journals Effects of solvents on the DACBO-catalyzed vinylogous Henry reaction of isatin with 3,5-dimethyl-4-nitroisoxazole “on-water” and in solution from QM/MM MC simulations

RSC Advances ◽  
2019 ◽  
Vol 9 (9) ◽  
pp. 4932-4941 ◽  
Author(s):  
Lian Yang ◽  
Jianming Zhao ◽  
Xin Yang ◽  
Ming Chen ◽  
Ying Xue
Keyword(s):  
Hydrogen Bonding ◽  
Henry Reaction ◽  
Title Reaction ◽  
Rate Enhancement

QM/MM MC simulations indicate that the special hydrogen bonding effects are the main source of the rate enhancement of the title reaction on water.

Influence of Hydrogen Bonding on the Structure of the (001) Corundum–Water Interface. Density Functional Theory Calculations and Monte Carlo Simulations

Langmuir ◽  
2014 ◽  
Vol 30 (10) ◽  
pp. 2722-2728 ◽  
Author(s):  
Jiří Janeček ◽  
Roland R. Netz ◽  
Mathias Flörsheimer ◽  
Reinhardt Klenze ◽  
Bernd Schimmelpfennig ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Hydrogen Bonding ◽  
Monte Carlo Simulations ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Water Interface ◽  
Functional Theory

The Structure of Hydroxylamine – Water Mixtures

1995 ◽  
Vol 50 (2-3) ◽  
pp. 263-273 ◽  
Author(s):  
Sergi Vizoso ◽  
Bernd M. Rode
Keyword(s):  
Monte Carlo ◽  
Hydrogen Bonding ◽  
Angular Distribution ◽  
Aqueous Solutions ◽  
Monte Carlo Simulations ◽  
Coordination Number ◽  
Water Clusters ◽  
Pure Water ◽  
Distribution Functions ◽  
Pair Energy

Abstract Monte Carlo simulations have been carried our for 5, 25, 50, and 75 weight% aqueous solutions of hydroxylamine. Changes in the microstructure of the solutions have been evaluated by means of radial and angular distribution functions, coordination number distributions and pair energy anal­ysis. The structure of liquid hydroxylamine is strongly altered by even small amounts of water, whereas water clusters similar to the pure water are maintained up to higher NH2OH concentra­tions. The structural entities in the mixtures are determined by hydrogen bonding and electrostatic arrangement of ligands.

A COMPUTER SIMULATION STUDY ON LEWIS ACID–BASE INTERACTIONS AND COOPERATIVE C-H⋯O WEAK HYDROGEN BONDING IN VARIOUS CO2 COMPLEXES

2011 ◽  
Vol 10 (04) ◽  
pp. 483-508 ◽  
Author(s):  
XINGMEI ZHANG ◽  
XIAOLONG HAN ◽  
WENHAO XU
Keyword(s):  
Monte Carlo ◽  
Hydrogen Bonding ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Lewis Acid ◽  
Many Body ◽  
Acid Base ◽  
Base Interaction ◽  
Many Body Interactions ◽  
Acid Base Interaction

The Lewis acid–base interaction and cooperative C-H⋯O weak hydrogen bonding have been widely suggested as two key factors in the solubility of CO2 -philic materials. In this work, both ab initio and Monte Carlo simulations were performed to investigate the properties of the two important interactions between CO2 and several common organic molecules. Binding energies, geometries and charge transfer were calculated by ab initio method, showing that the mutual enhancement between the two sorts of interactions plays an important role in the stability of the CO2 complexes. Monte Carlo simulations were employed to investigate the effect of many-body interactions in real solutions. The results show that the many-body interactions also have a significant impact on the energetic and geometric properties of the CO2 complexes. Moreover, the self-aggregation of strong polar molecules will greatly weaken the effective Lewis acid–base interaction due to the zone overlapping, which needs to be taken into account in the design of future CO2 -philes.

scholarly journals Mechanisms of hydrogen bond formation between ionic liquids and cellulose and the influence of water content

2015 ◽  
Vol 17 (8) ◽  
pp. 5767-5775 ◽  
Author(s):  
Brooks D. Rabideau ◽  
Ahmed E. Ismail
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Water Content ◽  
Complex Network ◽  
Bond Formation ◽  
Hydrogen Bond Formation ◽  
Influence Of Water

We explore the complex network of transitions occurring between different hydrogen bonding states within ionic liquids and cellulose.

Low-voltage EDS of magnesium ferrite Dendrites in a FEG-SEM

1996 ◽  
Vol 54 ◽  
pp. 478-479
Author(s):  
Matthew T. Johnson ◽  
Ian M. Anderson ◽  
Jim Bentley ◽  
C. Barry Carter
Keyword(s):  
Monte Carlo ◽  
Quantitative Analysis ◽  
Monte Carlo Simulations ◽  
Cross Section ◽  
Spatial Resolution ◽  
Low Voltage ◽  
Magnesium Ferrite ◽  
X Ray ◽  
Interaction Volume ◽  
Ferrite Spinel

Energy-dispersive X-ray spectrometry (EDS) performed at low (≤ 5 kV) accelerating voltages in the SEM has the potential for providing quantitative microanalytical information with a spatial resolution of ∼100 nm. In the present work, EDS analyses were performed on magnesium ferrite spinel [(MgxFe1−x)Fe2O4] dendrites embedded in a MgO matrix, as shown in Fig. 1. spatial resolution of X-ray microanalysis at conventional accelerating voltages is insufficient for the quantitative analysis of these dendrites, which have widths of the order of a few hundred nanometers, without deconvolution of contributions from the MgO matrix. However, Monte Carlo simulations indicate that the interaction volume for MgFe2O4 is ∼150 nm at 3 kV accelerating voltage and therefore sufficient to analyze the dendrites without matrix contributions.Single-crystal {001}-oriented MgO was reacted with hematite (Fe2O3) powder for 6 h at 1450°C in air and furnace cooled. The specimen was then cleaved to expose a clean cross-section suitable for microanalysis.

MONTE CARLO SIMULATIONS OF ELECTRON DRIFT VELOCITIES IN THE NOBLE GASES AND THEIR MIXTURES

1979 ◽  
Vol 40 (C7) ◽  
pp. C7-63-C7-64
Author(s):  
A. J. Davies ◽  
J. Dutton ◽  
C. J. Evans ◽  
A. Goodings ◽  
P.K. Stewart
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Noble Gases ◽  
Electron Drift
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