Hydrogen bonded network properties in liquid formamide

Bakó, Imre; Megyes, Tünde; Bálint, Szabolcs; Chihaia, Viorel; Bellissent-Funel, Marie-Claire; Krienke, Hartmut; Kopf, Andreas; Suh, Soong‐Hyuck

doi:10.1063/1.3268626

Cited by 54 publications

(40 citation statements)

References 46 publications

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“…On the other hand, we can characterise these systems as a complex networks, which, in turn, may be described by their topological properties. Recently, some of the present authors have described the topology of hydrogen bonded aggregations in water and pure liquid formamide [37][38][39] . It could be demonstrated that although both alcohol and water molecules form hydrogen bonds readily, significant differences are present in terms of the H-bonded environment of the two species in water-methanol and water-ethanol mixtures.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation Studies of the Temperature-Dependent Structure and Dynamics of Isopropanol–Water Liquid Mixtures at Low Alcohol Content

2019

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Series of molecular dynamics simulations for 2-propanol-water mixtures, as a function of temperature (between freezing and room temperature) and composition (x ip = 0, 0.5, 0.1 and 0.2) have been performed for temperatures reported in the only available experimental structure study. It is shown that when the all-atom OPLS-AA interatomic potentials for the alcohol are combined with the TIP4P/2005 water model then near-quantitative agreement with measured X-ray data, in the reciprocal space, can be achieved. Such an agreement justifies detailed investigations of structural, energetic and dynamic properties on the basis of the simulation trajectories. Here we focus on characteristics related to hydrogen bonds (HB): cluster-, and in particular, ring formation, energy distributions and lifetimes of HB-s have been scrutinized for the entire system, as well as for the water and isopropanol subsystems. It is demonstrated that, similarly to ethanol-water mixtures, the occurrence of 5-membered hydrogen bonded rings is significant, particularly at higher alcohol concentrations. Concerning HB energetics, an intriguing double maximum appears on the alcohol-alcohol HB energy distribution function. HB lifetimes have been found significantly longer in the mixtures than they are in the pure liquids. *

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Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation Studies of the Temperature-Dependent Structure and Dynamics of Isopropanol–Water Liquid Mixtures at Low Alcohol Content

2019

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“…From Bakó et al, the mean number of hydrogen bonds per FA molecule is 3.21, while the number for water is 3.35. 27 Cordeiro et al reported the formation of three hydrogen bonds between a FA molecule and its neighbouring waters, while two and one hydrogen bonds are formed in the case of methylformamide and DMF-water mixtures, respectively. As part of their conclusion, they observed that the strength of the amide-water hydrogen bond increases with decreasing the number of hydrogen bonds per amide.…”

Section: W Th = -Ar/6dmentioning

confidence: 99%

Adhesion of Alumina Surfaces through Confined Water Layers Containing Various Molecules

2012

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When two surfaces confine water layers between them at the nanoscale, the behaviour of these confined water molecules can deviate significantly from the behaviour of bulk water and it could reflect on the adhesion of such surfaces. Thus, the aim of this study is to assess the role of confined water layers on the adhesion of hydrophilic surfaces and how sensitive this adhesion is to the presence of contaminants. Our methodology used under water AFM force measurements with an alumina sputtered sphere-tipped cantilever and a flat alumina single crystal, then added fractions of ethanol, dimethylformamide, formamide, trimethylamine, and trehalose to water, as contaminants. Such solutions were designed to illuminate the influences of dielectric constant, molecular size, refractive index and number of hydrogen bonds from donors and acceptors of solutes to water. Apart from very dilute solutions of dimethylformamide, all solutions decreased the ability of confined water to give adhesion of the alumina surfaces. The predicted theoretical contribution of van der Waals and electrostatic forces was not observed when the contaminants distorted the way water organizes itself in confinement. The conclusion was that adhesion was sensitive mostly to hydrogen bonding network within water layers confined by the hydrophilic alumina surfaces.

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“…Cordeiro [13] in 1997 performed MC simulations to derive a force field of formamide able to reproduce the experimental liquid density and heat of vaporization. Bako et al published later on [14] an analysis of the hydrogen bond structure of formamide using the OPLS [5] and Cordeiro's [13] potentials. It has been suggested that the failure of current force fields to reproduce the dielectric constant of liquids is connected to the atomic charges that have been derived without considering intermolecular polarization effects, which would be relevant in condensed phases.…”

Section: Introductionmentioning

confidence: 99%

A New Force Field of Formamide and the Effect of the Dielectric Constant on Miscibility

Luz

Méndez-Maldonado

Núñez-Rojas

et al. 2015

J. Chem. Theory Comput.

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Current force fields underestimate significantly the dielectric constant of formamide at standard conditions. We present a derivation of an accurate potential for formamide, which functional form builds on the OPLS/AA force field. Our procedure follows the approach introduced by Salas et al. (J. Chem. Theory and Comp., Just accepted, 2015), that can use information from ab initio calculations and molecular dynamics simulations. We consider several strategies to derive the atomic charges of formamide. We find that the inclusion of polarization effects in the quantum mechanical computations is essential to obtain reliable force fields. By varying the atomic charges and the LennardJones parameters describing the dispersion interactions in the OPLS/AA force field, we derive an optimum set of parameters to obtain accurate results for the dielectric constant, surface tension and bulk density of liquid formamide in a wide range of thermodynamic states. We test the transferability of our parameters to investigate liquid/liquid mixtures. We have chosen as case study an equimolar mixture of formamide and hexan-2-one. This mixture involves two fluids with very different polar characteristics, namely, large differences in their dielectric constants and their performance as polar solvents. The new potential highlights the importance of the correct parametrization of the pure liquid phases to investigate liquid mixtures. Finally, we examine the microscopic origin of the observed inmiscibility between formamide and hexa-2-one.

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Hydrogen bonded network properties in liquid formamide

Cited by 54 publications

References 46 publications

Molecular Dynamics Simulation Studies of the Temperature-Dependent Structure and Dynamics of Isopropanol–Water Liquid Mixtures at Low Alcohol Content

Molecular Dynamics Simulation Studies of the Temperature-Dependent Structure and Dynamics of Isopropanol–Water Liquid Mixtures at Low Alcohol Content

Adhesion of Alumina Surfaces through Confined Water Layers Containing Various Molecules

A New Force Field of Formamide and the Effect of the Dielectric Constant on Miscibility

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