Hydrogen Bonded Structures of Confined Water Molecules and Electric Field Induced Shift of Their Equilibrium Revealed by IR Electroabsorption Spectroscopy

2017 ◽  
Vol 121 (22) ◽  
pp. 5573-5581 ◽  
Author(s):  
Shogo Toda ◽  
Shinsuke Shigeto
Keyword(s):  
Electric Field ◽  
Water Molecules ◽  
Confined Water ◽  
Electroabsorption Spectroscopy ◽  
Hydrogen Bonded

Modeling the Effect of External Electric Fields on the Dynamics of a Confined Water Nano-Droplet

2021 ◽  
Vol 67 ◽  
pp. 89-96
Author(s):  
Mahboubeh Kargar ◽  
Amir Lohrasebi
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
External Electric Field ◽  
Electric Fields ◽  
Water Droplet ◽  
Water Molecules ◽  
Confined Water ◽  
External Electric Fields ◽  
Water Filters ◽  
Dynamics Method

The effects of the application of constant electric fields on the dynamics of a confined water droplet between two different surfaces are investigated, by using a molecular dynamics method. It is found that the water molecules responded to the electric field, which partially depends on the wettability of the different surfaces. The results reveal that the application of external electric fields causes to create extra pressure on the surfaces, which are theoretically justified. The induced pressure could be experienced by multilayer nano-filters, which are used in desalination processes, with the aid of an external electric field, and may reduce the water filters shelf life.

Self-assembled rhomboidal ammonia monolayer confined in two vertically stacked graphene oxide/graphene nanosheets

Nanoscale ◽  
2021 ◽  
Author(s):  
Zhi-Bin Jian ◽  
Jie Bie ◽  
Shuang Chen
Keyword(s):  
Graphene Oxide ◽  
Graphene Nanosheets ◽  
Research Interest ◽  
Water Molecules ◽  
Confined Water ◽  
Self Assembled ◽  
Phase Behaviors ◽  
Hydrogen Bonded

Confined water molecules have attracted widespread research interest due to its versatile phase behaviors. Ammonia (NH3, isoelectronic with water) molecules are also expected to realize the delicate self-assembled hydrogen-bonded network...

Effect of Confinement on the Freezing-Melting Dynamics of Water

2006 ◽  
Vol 514-516 ◽  
pp. 1255-1259 ◽  
Author(s):  
Juras Banys ◽  
Martynas Kinka ◽  
Jan Macutkevic ◽  
Georg Völkel ◽  
Winfried Böhlmann ◽  
...  
Keyword(s):  
Dielectric Spectroscopy ◽  
Spectroscopy Method ◽  
Water Molecules ◽  
Pore Surface ◽  
Confined Water ◽  
Melting Dynamics ◽  
Mcm 41 ◽  
Hydrogen Bonded

Melting-freezing dynamics of water confined in three MCM-41 materials with pore diameters of 2.0 nm, 2.5 nm and 3.7 nm was analyzed using dielectric spectroscopy method. Obtained results show, that reorientation of water molecules is strongly affected by confinement and interaction with the pore surface, which leads to the formation of highly disordered hydrogen bonded network. Defects of this network play the key role in the overall relaxation of confined water.

scholarly journals The Impact of the Electric Field on Surface Condensation of Water Vapor: Insight from Molecular Dynamics Simulation

Nanomaterials ◽  
2019 ◽  
Vol 9 (1) ◽  
pp. 64 ◽  
Author(s):  
Qin Wang ◽  
Hui Xie ◽  
Zhiming Hu ◽  
Chao Liu
Keyword(s):  
Molecular Dynamics ◽  
Water Vapor ◽  
Electric Field ◽  
Intermolecular Forces ◽  
Dynamics Simulation ◽  
Water Molecules ◽  
Attraction Force ◽  
Condensation Rate ◽  
Shape Transformation ◽  
The Impact

In this study, molecular dynamics simulations were carried out to study the coupling effect of electric field strength and surface wettability on the condensation process of water vapor. Our results show that an electric field can rotate water molecules upward and restrict condensation. Formed clusters are stretched to become columns above the threshold strength of the field, causing the condensation rate to drop quickly. The enhancement of surface attraction force boosts the rearrangement of water molecules adjacent to the surface and exaggerates the threshold value for shape transformation. In addition, the contact area between clusters and the surface increases with increasing amounts of surface attraction force, which raises the condensation efficiency. Thus, the condensation rate of water vapor on a surface under an electric field is determined by competition between intermolecular forces from the electric field and the surface.

scholarly journals Cyclooctanaminium hydrogen succinate monohydrate

2012 ◽  
Vol 68 (4) ◽  
pp. o1204-o1204 ◽  
Author(s):  
Sanaz Khorasani ◽  
Manuel A. Fernandes
Keyword(s):  
Hydrogen Bonds ◽  
Water Molecule ◽  
Ammonium Cation ◽  
Water Molecules ◽  
Hydrated Salt ◽  
A Chain ◽  
Hydrogen Bonded

In the title hydrated salt, C8H18N+·C4H5O4−·H2O, the cyclooctyl ring of the cation is disordered over two positions in a 0.833 (3):0.167 (3) ratio. The structure contains various O—H.·O and N—H...O interactions, forming a hydrogen-bonded layer of molecules perpendicular to thecaxis. In each layer, the ammonium cation hydrogen bonds to two hydrogen succinate anions and one water molecule. Each hydrogen succinate anion hydrogen bonds to neighbouring anions, forming a chain of molecules along thebaxis. In addition, each hydrogen succinate anion hydrogen bonds to two water molecules and the ammonium cation.

Hormones Nanofiltration in Carbon Nanotubes and Boron Nitride Nanotubes Using Uniform External Electric Field Through Molecular Dynamics

2021 ◽  
Vol 21 (11) ◽  
pp. 5499-5509
Author(s):  
Rosely Maria dos Santos Cavaleiro ◽  
Tiago da Silva Arouche ◽  
Phelipe Seiichi Martins Tanoue ◽  
Tais Souza Sá Pereira ◽  
Raul Nunes de Carvalho Junior ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Boron Nitride ◽  
Electric Field ◽  
Field Potential ◽  
Boron Nitride Nanotubes ◽  
Attractive Potential ◽  
Water Molecules ◽  
Computer Simulation Study ◽  
Simulation Time

Hormones are a dangerous group of molecules that can cause harm to humans. This study based on classical molecular dynamics proposes the nanofiltration of wastewater contaminated by hormones from a computer simulation study, in which the water and the hormone were filtered in two single-walled nanotube compositions. The calculations were carried out by changing the intensities of the electric field that acted as a force exerting pressure on the filtration along the nanotube, in the simulation time of 100 ps. The hormones studied were estrone, estradiol, estriol, progesterone, ethinylestradiol, diethylbestrol, and levonorgestrel in carbon nanotubes (CNTs) and boron nitride (BNNTs). The most efficient nanofiltrations were for fields with low intensities in the order of 10-8 au and 10-7 au. The studied nanotubes can be used in membranes for nanofiltration in water treatment plants due to the evanescent field potential caused by the action of the electric field inside. Our data showed that the action of EF in conjunction with the van der Walls forces of the nanotubes is sufficient to generate the attractive potential. Evaluating the transport of water molecules in CNTs and BNNTs, under the influence of the electric field, a sequence of simulations with the same boundary conditions was carried out, seeking to know the percentage of water molecules filtered in the nanotubes.

TEMPERATURE-DEPENDENCE OF PROTON CONDUCTIVITY IN HYDROGEN-BONDED MOLECULAR SYSTEMS

2007 ◽  
Vol 21 (19) ◽  
pp. 1239-1252 ◽  
Author(s):  
XIAO-FENG PANG ◽  
BO DENG ◽  
HUAI-WU ZHANG ◽  
YUAN-PING FENG
Keyword(s):  
Experimental Data ◽  
Electric Field ◽  
Temperature Dependence ◽  
Electric Conductivity ◽  
Proton Conductivity ◽  
Model System ◽  
Time Dependent ◽  
Molecular Systems ◽  
Damping Effect ◽  
Hydrogen Bonded

The temperature-dependence of proton electric conductivity in hydrogen-bonded molecular systems with damping effect was studied. The time-dependent velocity of proton and its mobility are determined from the Hamiltonian of a model system. The calculated mobility of (3.57–3.76) × 10-6 m 2/ Vs for uniform ice is in agreement with the experimental value of (1 - 10) × 10-2 m 2/ Vs . When the temperature and damping effects of the medium are considered, the mobility is found to depend on the temperature for various electric field values in the system, i.e. the mobility increases initially and reaches a maximum at about 191 K, but decreases subsequently to a minimum at approximately 241 K, and increases again in the range of 150–270 K. This behavior agrees with experimental data of ice.

Syntheses and crystal structures of two magnesium–tetrazole compounds in salt and polymeric forms

2015 ◽  
Vol 71 (3) ◽  
pp. 222-228 ◽  
Author(s):  
Mohamed Abdellatif Bensegueni ◽  
Aouatef Cherouana ◽  
Slimane Dahaoui
Keyword(s):  
Alkaline Earth ◽  
Three Dimensional ◽  
Polymer Chains ◽  
Magnesium Ion ◽  
Water Molecules ◽  
Compound I ◽  
Hydrothermal Conditions ◽  
One Dimensional ◽  
Polymeric Chains ◽  
Hydrogen Bonded

Two alkaline earth–tetrazole compounds, namelycatena-poly[[[triaquamagnesium(II)]-μ-5,5′-(azanediyl)ditetrazolato-κ3N1,N1′:N5] hemi{bis[μ-5,5′-(azanediyl)ditetrazolato-κ3N1,N1′:N2]bis[triaquamagnesium(II)]} monohydrate], {[Mg(C2HN9)(H2O)3][Mg2(C2HN9)2(H2O)6]0.5·H2O}n, (I), and bis[5-(pyrazin-2-yl)tetrazolate] hexaaquamagnesium(II), (C5H3N6)[Mg(H2O)6], (II), have been prepared under hydrothermal conditions. Compound (I) is a mixed dimer–polymer based on magnesium ion centres and can be regarded as the first example of a magnesium–tetrazolate polymer in the crystalline form. The structure shows a complex three-dimensional hydrogen-bonded network that involves magnesium–tetrazolate dimers, solvent water molecules and one-dimensional magnesium–tetrazolate polymeric chains. The intrinsic cohesion in the polymer chains is ensured by N—H...N hydrogen bonds, which formR22(7) rings, thus reinforcing the propagation of the polymer chain along theaaxis. The crystal structure of magnesium tetrazole salt (II) reveals a mixed ribbon of hydrogen-bonded rings, of typesR22(7),R22(9) andR24(10), running along thecaxis, which are linked byR24(16) rings, generating a 4,8-cflunet.

scholarly journals Hydration Dependent Band Gap Tunability of Self-Assembled Phenylalanine-Tryptophan Nanotubes

2020 ◽  
Author(s):  
Hugo Souza ◽  
Antonio Chaves Neto ◽  
Francisco Sousa ◽  
Rodrigo Amorim ◽  
Alexandre Reily Rocha ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Electronic Properties ◽  
Building Block ◽  
Density Functional ◽  
Tight Binding ◽  
Water Molecules ◽  
Confined Water ◽  
Functional Theory ◽  
Tight Binding Method

In this work, we investigate the effects of building block separation of Phenylalanine-Tryptophan nanotube induced by the confined water molecules on the electronic properties using density-functional theory based tight-binding method. <div><br></div>

scholarly journals Synthesis and crystal structure of a 6-chloronicotinate salt of a one-dimensional cationic nickel(II) coordination polymer with 4,4′-bipyridine

2020 ◽  
Vol 76 (5) ◽  
pp. 599-604
Author(s):  
Nives Politeo ◽  
Mateja Pisačić ◽  
Marijana Đaković ◽  
Vesna Sokol ◽  
Boris-Marko Kukovec
Keyword(s):  
Molecular Structure ◽  
Coordination Polymer ◽  
Three Dimensional ◽  
Polymeric Chain ◽  
Water Molecules ◽  
Sulfate Heptahydrate ◽  
Synthesis And Crystal Structure ◽  
One Dimensional ◽  
Polymeric Chains ◽  
Hydrogen Bonded

A 6-chloronicotinate (6-Clnic) salt of a one-dimensional cationic nickel(II) coordination polymer with 4,4′-bipyridine (4,4′-bpy), namely, catena-poly[[[tetraaquanickel(II)]-μ-4,4′-bipyridine-κ2 N:N′] bis(6-chloronicotinate) tetrahydrate], {[Ni(C10H8N2)(H2O)4](C6H3ClNO2)2·4H2O} n or {[Ni(4,4′-bpy)(H2O)4](6-Clnic)2·4H2O} n , (1), was prepared by the reaction of nickel(II) sulfate heptahydrate, 6-chloronicotinic acid and 4,4′-bipyridine in a mixture of water and ethanol. The molecular structure of 1 comprises a one-dimensional polymeric {[Ni(4,4′-bpy)(H2O)4]2+} n cation, two 6-chloronicotinate anions and four water molecules of crystallization per repeating polymeric unit. The nickel(II) ion in the polymeric cation is octahedrally coordinated by four water molecule O atoms and by two 4,4′-bipyridine N atoms in the trans position. The 4,4′-bipyridine ligands act as bridges and, thus, connect the symmetry-related nickel(II) ions into an infinite one-dimensional polymeric chain extending along the b-axis direction. In the extended structure of 1, the polymeric chains of {[Ni(4,4′-bpy)(H2O)4]2+} n , the 6-chloronicotinate anions and the water molecules of crystallization are assembled into an infinite three-dimensional hydrogen-bonded network via strong O—H...O and O—H...N hydrogen bonds, leading to the formation of the representative hydrogen-bonded ring motifs: tetrameric R 2 4(8) and R 4 4(10) loops, a dimeric R 2 2(8) loop and a pentameric R 4 5(16) loop.

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