688 research outputs found
Impact of surface roughness on diffusion of confined fluids
Using event-driven molecular dynamics simulations, we quantify how the self
diffusivity of confined hard-sphere fluids depends on the nature of the
confining boundaries. We explore systems with featureless confining boundaries
that treat particle-boundary collisions in different ways and also various
types of physically (i.e., geometrically) rough boundaries. We show that, for
moderately dense fluids, the ratio of the self diffusivity of a rough wall
system to that of an appropriate smooth-wall reference system is a linear
function of the reciprocal wall separation, with the slope depending on the
nature of the roughness. We also discuss some simple practical ways to use this
information to predict confined hard-sphere fluid behavior in different
rough-wall systems
Investigation of Ester- and Amide-Linker-Based Porous Organic Polymers for Carbon Dioxide Capture and Separation at Wide Temperatures and Pressures
Organic compounds, such as covalent organic framework, metal–organic frameworks, and covalent organic polymers have been under investigation to replace the well-known amine-based solvent sorption technology of CO2 and introduce the most efficient and economical material for CO2 capture and storage. Various organic polymers having different function groups have been under investigation both for low and high pressure CO2 capture. However, search for a promising material to overcome the issues of lower selectivity, less capturing capacity, lower mass transfer coefficient and instability in materials performance at high pressure and various temperatures is still ongoing process. Herein, we report synthesis of six covalent organic polymers (COPs) and their CO2, N2, and CH4 adsorption performances at low and high pressures up to 200 bar. All the presented COPs materials were characterized by using elemental analysis method, Fourier transform infrared spectroscopy (FTIR) and solid state nuclear magnetic resonance (NMR) spectroscopy techniques. Physical properties of the materials such as surface areas, pore volume and pore size were determined through BET analysis at 77 K. All the materials were tested for CO2, CH4, and N2 adsorption using state of the art equipment, magnetic suspension balance (MSB). Results indicated that, amide based material i.e. COP-33 has the largest pore volume of 0.2 cm2/g which can capture up to the maximum of 1.44 mmol/g CO2 at room temperature and at pressure of 10 bar. However, at higher pressure of 200 bar and 308 K ester-based compound, that is, COP-35 adsorb as large as 144 mmol/g, which is the largest gas capturing capacity of any COPs material obtained so far. Importantly, single gas measurement based selectivity of COP-33 was comparatively better than all other COPs materials at all condition. Nevertheless, overall performance of COP-35 rate of adsorption and heat of adsorption has indicated that this material can be considered for further exploration as efficient and cheaply available solid sorbent material for CO2 capture and separation.Qatar National Research Fund, National Priorities Research Program grant (NPRP 5-499-1-088)
Does Young's equation hold on the nanoscale? A Monte Carlo test for the binary Lennard-Jones fluid
When a phase-separated binary () mixture is exposed to a wall, that
preferentially attracts one of the components, interfaces between A-rich and
B-rich domains in general meet the wall making a contact angle .
Young's equation describes this angle in terms of a balance between the
interfacial tension and the surface tensions ,
between, respectively, the - and -rich phases and the wall,
. By Monte Carlo simulations
of bridges, formed by one of the components in a binary Lennard-Jones liquid,
connecting the two walls of a nanoscopic slit pore, is estimated from
the inclination of the interfaces, as a function of the wall-fluid interaction
strength. The information on the surface tensions ,
are obtained independently from a new thermodynamic integration method, while
is found from the finite-size scaling analysis of the
concentration distribution function. We show that Young's equation describes
the contact angles of the actual nanoscale interfaces for this model rather
accurately and location of the (first order) wetting transition is estimated.Comment: 6 pages, 6 figure
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Simple model of adsorption on external surface of carbon nanotubes: a new analytical approach basing on molecular simulation data
Nitrogen adsorption on carbon nanotubes is wide- ly studied because nitrogen adsorption isotherm measurement is a standard method applied for porosity characterization. A further reason is that carbon nanotubes are potential adsorbents for separation of nitrogen from oxygen in air. The study presented here describes the results of GCMC simulations of nitrogen (three site model) adsorption on single and multi walled closed nanotubes. The results obtained are described by a new adsorption isotherm model proposed in this study. The model can be treated as the tube analogue of the GAB isotherm taking into account the lateral adsorbate-adsorbate interactions. We show that the model describes the simulated data satisfactorily. Next this new approach is applied for a description of experimental data measured on different commercially available (and characterized using HRTEM) carbon nanotubes. We show that generally a quite good fit is observed and therefore it is suggested that the observed mechanism of adsorption in the studied materials is mainly determined by adsorption on tubes separated at large distances, so the tubes behave almost independently
Compaction of microporous amorphous solid water by ion irradiation
We have studied the compaction of vapor-deposited amorphous solid water by energetic ions at 40 K. The porosity was characterized by ultraviolet-visible spectroscopy, infrared spectroscopy, and methane adsorption/desorption. These three techniques provide different and complementary views of the structural changes in ice resulting from irradiation. We find that the decrease in internal surface area of the pores, signaled by infrared absorption by dangling bonds, precedes the decrease in the pore volume during irradiation. Our results imply that impacts from cosmic rays can cause compaction in the icy mantles of the interstellar grains, which can explain the absence of dangling bond features in the infrared spectrum of molecular clouds.Fil: Raut, U.. University of Virginia; Estados UnidosFil: Teolis, B. D.. University of Virginia; Estados UnidosFil: Loeffler, M. J.. University of Virginia; Estados UnidosFil: Vidal, Ricardo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química. Universidad Nacional del Litoral. Instituto de Desarrollo Tecnológico para la Industria Química; ArgentinaFil: Famá, M.. University of Virginia; Estados UnidosFil: Baragiola, R. A.. University of Virginia; Estados Unido
From Capillary Condensation to Interface Localization Transitions in Colloid Polymer Mixtures Confined in Thin Film Geometry
Monte Carlo simulations of the Asakura-Oosawa (AO) model for colloid-polymer
mixtures confined between two parallel repulsive structureless walls are
presented and analyzed in the light of current theories on capillary
condensation and interface localization transitions. Choosing a polymer to
colloid size ratio of q=0.8 and studying ultrathin films in the range of D=3 to
D=10 colloid diameters thickness, grand canonical Monte Carlo methods are used;
phase transitions are analyzed via finite size scaling, as in previous work on
bulk systems and under confinement between identical types of walls. Unlike the
latter work, inequivalent walls are used here: while the left wall has a
hard-core repulsion for both polymers and colloids, at the right wall an
additional square-well repulsion of variable strength acting only on the
colloids is present. We study how the phase separation into colloid-rich and
colloid-poor phases occurring already in the bulk is modified by such a
confinement. When the asymmetry of the wall-colloid interaction increases, the
character of the transition smoothly changes from capillary condensation-type
to interface localization-type. The critical behavior of these transitions is
discussed, as well as the colloid and polymer density profiles across the film
in the various phases, and the correlation of interfacial fluctuations in the
direction parallel to the confining walls. The experimental observability of
these phenomena also is briefly discussed.Comment: 36 pages, 15 figure
Procedure to determine the impact of the surface film resistance on the hygric properties of composite clay/fibre plasters
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Preparation and surface functionalization of MWCNTs: study of the composite materials produced by the interaction with an iron phthalocyanine complex
Carbon nanotubes [CNTs] were synthesized by the catalytic vapor decomposition method. Thereafter, they were functionalized in order to incorporate the oxygen groups (OCNT) and subsequently the amine groups (ACNT). All three CNTs (the as-synthesized and functionalized) underwent reaction with an iron organometallic complex (FePcS), iron(III) phthalocyanine-4,4",4",4""-tetrasulfonic acid, in order to study the nature of the interaction between this complex and the CNTs and the potential formation of nanocomposite materials. Transmission electronic microscopy, N2 adsorption at 77 K, thermogravimetric analysis, temperature-programmed desorption, and X-ray photoelectron spectroscopy were the characterization techniques employed to confirm the successful functionalization of CNTs as well as the type of interaction existing with the FePcS. All results obtained led to the same conclusion: There were no specific chemical interactions between CNTs and the fixed FePcS
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