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Showing 1 to 16 of 16 for “"Confined water"”.
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A multiscale framework for structure of confined water and electrolytes
Nanoconfined water and aqueous solutions play a prominent role in nature and technological applications. Understanding molecular origins of the properties of aqueous interfaces is critical to devising novel nanofluidic applications related to energy, water, and health. Near an interface, the …
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Ultrafast Vibrational Dynamics of Water and Confined Water in Reverse Micelles
… been measured in small AOT reverse micelles (AOT/water/CCl 4). Most of the vibrational energy from nanodroplet water is transferred to the AOT head group and then out to the CCl4 within 10 picoseconds. The vibrational relaxation of confined water in AOT reverse micelles is also investigated by …
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Neutron scattering investigations on the liquid-liquid transition in deeply cooled confined water
Water is ubiquitous but mysterious. It exhibits anomalous thermodynamic behaviors at low temperatures. In addition, the glassy water, also called amorphous ice, exhibits polyamorphism. These phenomena could be understood if one accepts that a first-order low-density liquid (LDL) to high-density …
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Molecular Structure, Diffusion Dynamics and Hydration Energetics of Non-Confined Water and Water at Mineral Surfaces
… of the structure, dynamics and energetics of water at surfaces and in nano-confined spaces provide greatly increased, atomistically detailed understanding of the effects of surface structure and composition on the structural ordering, hydrogen bond organization, interfacial transport and …
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Studies of liquid-liquid phase transition and critical phenomena in supercooled confined water by neutron scattering
… (SANS) is used to measure the density of water contained in 1-D cylindrical pores of a mesoporous silica material MCM-41-S. By being able to suppress the homogenous nucleation process inside the narrow pore, one can keep water in the liquid state down to at least 160 K. We observe a …
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Probing water properties and cationic exchange in calcium-silicate-hydrate : an atomistic modeling study
… first is the structural and dynamic nature of water confined in the nano-pores of the highly disordered calcium-silicate-hydrate (C-S-H) which is the major binding phase of cement. The microscopic structure and dynamics of water confined in C-S-H have important implications on describing the …
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Neutron scattering investigations on the unusual phase behavior of water
Water is the most ubiquitous substance on earth, and is essential to sustain all known forms of life. However, despite centuries of research, a coherent picture of the unusual phase behavior of water is so far lacking. The most promising theory under scrutiny relies on the hypothetical existence of …
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Nanoscale Liquid Dynamics in Membrane Matrices: Insights into Confinement, Molecular Interactions, and Hydration
… the fundamental understanding of liquid dynamics confined in polymer membranes. Such knowledge guides the development of better polymer membranes for practical applications and contributes to the general understanding of confined liquid dynamics in various nanoporous materials. First, we …
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Developing force field parameters for water interacting with graphene and graphene-like materials
Confined water can have properties dramatically different from bulk water, and these properties can be used to develop unique functionality at the nanoscale. For example, fast water transport, rotation-translation coupling, and fast rotationalmotion have been observed in graphitic carbon-based nano …
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Multiscale Modeling of Electronic Polarization Effects in Interfacial Thermodynamics and Nanoscale Transport Phenomena
… transport properties of electrolytes at solid/water interfaces, which has broad applications in several scientific disciplines ranging from membrane science to biophysics and electrochemistry. At any solid/water interface, water being a polar solvent and salt ions being charged species, can …
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Ab initio molecular dynamics simulations of lanthanide coordination structures in water and in faujasite
… less hydrophilic. The local structure of water confined in faujasite was simulated with AIMD. The model faujasite structure was modified to produce a series of systems to study the influence of confinement, hydrophilicity, and cation exchanged on the local structure of water as quantified …
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Towards routine modelling of condensed phases with the accuracy of quantum Diffusion Monte Carlo
… into competing polymorphism of ice and the water phase diagram; and (iii) quantitative agreement with experiments across a wide range of energy and crystals. Next, we explore development and application of machine learning interatomic potentials, enabling efficient and accurate modelling of …
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Advancing computational materials design and model development using data-driven approaches
… between 2D materials like graphene, MoS2, and water. Current state-of-the-art model development faces the challenge of high dimensional input parameters' model and unknown robustness of developed model. The utilization of advanced optimization techniques such as particle swarm optimization …
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Printing methodologies for functional bioarrays
… in order to study intermolecular interactions in confined environments and microarray format. In particular, inkjet printing was employed for the generation of picoliter-scale aqueous droplets stabilized against evaporation and molecular leakage by oil-confinement with mild surfactants to …
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WETTING TRANSITIONS AT NANOSTRUCTURED SURFACES
… the hydrophilic patch. The finite range of water-substrate interactions, however, blurs the patch boundaries hence the nanodrop geometry varies with the patch size in a gradual manner. We use molecular simulations to examine this dependence on graphene-like surfaces with topological …
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Transport and Adsorption in Nanoscale Confinement
Nanoscale confinement can be defined as a space confined by interfaces with at least one nanometer-scale dimension. Objects under nanoscale confinement have a large ratio of interfacial area to volume that makes interfacial properties have significant impact. This dissertation examines three cases …