Molecular dynamics simulations were performed to investigate the structural and dynamical properties of varying amounts ionic liquid (IL) [EMIM+][TFMSI–] confined inside slit-like graphitic pores different widths, H. The ions distributed in layers slit pores, with number depending on pore size. A reduction loading leads formation regions high low density center pore. Variations size seem induce only slight changes local structure layers, as compared bulk IL. This finding, when combined our...

This paper reports the development and testing of atomistic models silica MCM-41 pores. Model A is a regular cylindrical pore having constant section. B has surface disorder that reproduces morphological features obtained from an on-lattice simulation mimics synthesis process materials. Both are generated using similar procedure, which consists carving out block. The differences between two analyzed in terms small angle neutron scattering spectra as well adsorption isotherms isosteric heat...

We have performed molecular dynamics to study the structural and dynamical properties of ionic liquid (IL) [BMIM+][PF6−] confined inside multiwalled carbon nanotubes (MWCNTs) with inner diameters ranging between 2.0 3.7 nm. Our results indicate that diameter MWCNT pore loading a profound influence on IL. Regarding properties, significant layering is observed in mass density profiles cations anions radial direction. The close walls tend align their imidazolium ring parallel surface. Regions...

Template-free controlled aggregation and spectral properties in fluorescent organic nanoparticles (FONs) is highly desirable for various applications. Herein, we report a nontemplated method controlling the near-infrared (NIR) cyanine-based derived from group of uniform materials based on salts (GUMBOS). Cationic heptamethine cyanine dye 1,1′,3,3,3′,3′-hexamethylindotricarbocyanine (HMT) was coupled with five different anions, viz., [NTf2−], [BETI−], [TFPB−], [AOT−], [TFP4B−], by an...

Molecular dynamics simulation was used to investigate the of ionic liquid [BMIM+][PF6–] when confined inside an uncharged slit-like graphitic pore width H = 5.4 nm, in temperature range 300–400 K. Our results indicate that ions are highly heterogeneous and depend strongly on distance with walls. The center regions have relaxation times very similar those observed a bulk IL at same temperature. In contrast, slow down appreciably as get closer walls, their increase markedly. overall...

We performed molecular dynamics (MD) simulations to study the structure and of deep eutectic solvent (DES) choline iodide-glycerol (CI.G) at a molar ratio 1:3, inside slitlike titania [rutile (110)] graphitic nanopores width H = 5.2 2.5 nm, temperature T 333 K. DESs share many remarkable properties ionic liquids (ILs) while being more inexpensive; furthermore, in addition their fundamental scientific interest, systems modeled here are relevant dye-sensitized solar cells gas separations. Our...

We report grand canonical Monte Carlo simulation studies of adsorption for a molecular model water and vapor−methane mixtures on activated carbon pores. For pure water, the influence density oxygenated sites in carbons, strength water−site interaction is investigated. It shown that site has profound at low moderate pressures that, except very densities, capillary condensation does not occur. The slight strengths below εHB/k < 3000 K but rises rapidly above this value. water−methane mixtures,...

Molecular dynamics simulations were used to study the structure and of ionic liquid (IL) [emim+][NTf2–] confined inside a slit graphitic nanopore width H = 5.2 nm, where pore walls have different densities electrical charges. Previous simulation studies similar systems mainly focused on structural electrostatic properties IL, without studying in detail these systems. Our results indicate that density charges σ affects especially layer ions close electrically charged walls. Increases lead...

We report molecular dynamics simulations of the structural and dynamical properties 1,3-dimethylimidazolium chloride, [dmim+][Cl−], confined inside ordered mesoporous carbon CMK-3. This material exhibits interconnected nanopores with heterogeneities in pore shape, size, surface roughness. Our results indicate that variables such as loading, morphology have a profound influence on IL. Significant layering is observed all systems, number layers relative positions density peaks ions varying...

The structure and dynamics of the ionic liquid (IL) [EMIM+][TFMSI−] inside a rutile (110) slit nanopore width H = 5.2 nm at T 333 K are studied using classical molecular (MD) simulations. These results compared against those obtained in our previous study (N. N. Rajput et al., J. Phys. Chem. C, 2012, 116, 5169–5181) for same IL graphitic width. Electrostatic dispersion interactions present between walls, whereas only weaker van der Waals walls. Our suggest that strength pore walls can...

We performed all-atom and coarse-grained simulations of lipid bilayer mixtures the unsaturated DOPC, with saturated lipids having same 18-carbon acyl tails different headgroups, to understand their mechanical properties. The secondary were DSPG, DSPA, DSPS, DSPC, DSPE. DOPC:DSPG system 65:35 molar ratio was softest, area compressibility modulus KA ∼ 22% smaller than pure DOPC value. Raising mole % leads increases in KA, yet at any given composition trend is DSPG < DSPA DSPS DSPC Lipid-lipid...

We report results for the potential of mean force (PMF) and defect structures that arise when spherocylindrical nanoparticles are immersed in a nematic liquid crystal. Using dynamic field theory tensor order parameter Q crystal, we analyzed configurations, including one, two, three elongated particles, with strong homeotropic anchoring at their surfaces. For systems one nanoparticle, most stable configuration is achieved spherocylinder placed its long axis perpendicular to far-field...

We investigate the effects of particle size and shape on quadrupolar (Saturn-ring-like) defect structures formed by a nematic liquid crystal around nm-sized mum -sized particles with spherical spherocylindrical shapes. also report results for potentials mean force in our systems, calculated using mesoscale theory tensor order parameter Q nematic. Our indicate that pairs close proximity, forms "entangled hyperbolic" regardless nanoparticles. In calculations nanoparticles we did not observe...

A novel vapor-sensitive composite film comprising cellulose acetate and a representative compound (1-n-butyl-2,3-dimethylimidazolium hexafluorophosphate) from Group of Uniform Materials Based on Organic Salts (GUMBOS) has been developed characterized. The vapor sensing characteristics the is investigated using quartz crystal microbalance (QCM) transducer. material exhibited greatly improved performance toward number organic vapors. It demonstrated that ratio change in resonance frequency...

Classical molecular dynamics simulations were performed to study the structure and of ionic liquid (IL) [emim+][NTf2–] inside a slit graphitic nanopore realistic model coconut shell activated carbon (CSAC), which was generated using reverse Monte Carlo protocol matches experimental radial distribution function from real adsorbent. The CSAC material consists semigraphitic sheets with different sizes shapes, form irregularly connected pores roughly rectangular shape. In general, ions layers...

Molecular dynamics simulations were performed to study the behavior of CO2 in varying amounts a common deep eutectic solvent (DES), choline chloride and ethylene glycol (termed ethaline), confined slit-like pores width H = 5.2 nm with graphite or rutile walls at T 318 K. In absence DES, adsorbs pore walls, but increasing ethaline inside quickly displace carbon dioxide into gas/liquid interfaces, dissolution within DES. This process is driven by strong interactions components especially case...

Classical molecular dynamics simulations were used to investigate the performance of slit graphite and titania (rutile) pores 5.2 nm in width, partially completely filled with deep eutectic solvents (DESs) or ionic liquids (ILs), for gas separations a carbon dioxide-methane mixture 5:95 molar ratio temperatures pressures on order 318 K 100 bar, respectively. The DESs studied ethaline levuline (1:2 mixtures choline chloride ethylene glycol levulinic acid), IL considered was 1-...

The adsorption of gas-phase naphthalene and ozone on atmospheric air/ice interfaces was investigated using classical molecular dynamics (MD) simulations potential mean force (PMF) calculations. Naphthalene exhibit a strong preference to be adsorbed at the interface, rather than being dissolved into bulk quasi-liquid layer (QLL) or incorporated ice crystals. When interface is coated with increasing concentrations molecules, QLL becomes thinner surface enhanced. Furthermore, tends adsorb top...

Views Icon Article contents Figures & tables Video Audio Supplementary Data Peer Review Share Twitter Facebook Reddit LinkedIn Tools Reprints and Permissions Cite Search Site Citation Francisco R. Hung, Benoit Coasne, Erik E. Santiso, Keith Gubbins, Flor Siperstein, Malgorzata Sliwinska-Bartkowiak; Molecular modeling of freezing simple fluids confined within carbon nanotubes. J. Chem. Phys. 8 April 2005; 122 (14): 144706. https://doi.org/10.1063/1.1881072 Download citation file: Ris (Zotero)...

We report the development of a realistic molecular model for mesoporous silica SBA-15, which includes both large cylindrical mesopores and smaller micropores in pore walls. The methodology modeling SBA-15 structure involves mesoscale simulations combined with geometrical interpolation techniques. First, is prepared by mimicking synthesis process using lattice Monte Carlo simulations. main physical features this are then carved out an atomistic block; incorporated from mimetic calculated size...

Oil spills in the deep-sea environment such as 2010 Deep Water Horizon oil spill Gulf of Mexico release vast quantities crude into sea-surface environment. Various investigators have discussed marine transport and fate different environmental compartments (air, water, sediment, biota). The atmosphere these previous investigations has been limited to only evaporation, a volatility dependent pathway. In this work, we studied aerosolization matter via bursting bubbles they occur during...

We used computational tools to evaluate three working fluid mixtures for single-effect absorption refrigeration systems, where the generator (desorber) is powered by waste or solar heat. The studied here resulted from combining a widely hydrofluorocarbon (HFC) refrigerant, R134a, with common deep eutectic solvents (DESs) formed mixing choline chloride (hydrogen bond acceptor, HBA) urea, glycerol, ethylene glycol as hydrogen donor (HBD) species. COSMOtherm/TmoleX software package was in...

The adsorption of gas-phase naphthalene and ozone molecules onto air/ice interfaces coated with different surfactant species (1-octanol, 1-hexadecanol, or 1-octanal) was investigated using classical molecular dynamics (MD) simulations. Naphthalene exhibit a strong preference to be adsorbed at the surfactant-coated interfaces, as opposed either being dissolved into bulk quasi-liquid layer (QLL) incorporated ice crystals. QLL becomes thinner when interface is molecules. both enhanced compared...

Green leaf volatiles (GLVs) are oxygenated hydrocarbons that emitted by plants, especially under stress conditions such as mechanical damage and local weather changes. GLVs can react with photochemically-generated oxidants (e.g., OH radicals) in atmospheric water drops, contribute to the formation of secondary organic aerosols (SOAs). Here we investigated adsorption a gas phase GLV, 2-methyl-3-buten-2-ol (MBO) radicals on air/water interfaces using classical molecular dynamics (MD)...