Replacement of CH4 in hydrate form with CO2 is a candidate for recovering gas from its hydrates and storing CO2. In this work, microsecond molecular dynamics simulations were performed to study the replacement mechanism by molecules. The process found be controlled cooperatively chemical potentials guest molecules, "memory effect", mass transfer. pathway includes melting near surface subsequent formation an amorphous layer. A large number residual rings left after facilitate nucleation...

Abstract Removal of carbon dioxide is an essential step in many energy-related processes. Here we report a novel slurry concept that combines specific advantages metal-organic frameworks, ion liquids, amines and membranes by suspending zeolitic imidazolate framework-8 glycol-2-methylimidazole solution. We show this approach may give more efficient technology to capture compared conventional technologies. The sorption capacity our reaches 1.25 mol l −1 at 1 bar the selectivity...

Cationic agents, such as ionic liquids (ILs)-based species, have broad-spectrum antibacterial activities. However, the mechanisms lack systematic and molecular-level research, especially for Gram-negative bacteria, which highly organized membrane structures. Here, we designed a series of flexible fluorescent diketopyrrolopyrrole-based liquid derivatives (ILDs) with various molecular sizes (1.95-4.2 nm). The structure-antibacterial activity relationships ILDs against Escherichia coli (E....

The uptake of nanoparticles (NPs) by a cellular membrane is known to be NP size dependent, but the pathway and kinetics for endocytosis multiple NPs still remain ambiguous. With aid computer simulation techniques, we show that internalization in fact cooperative process. effect, which this work interpreted as result curvature mediated interaction, found depend on size, tension, concentration membranes. While small generally cluster into close packed aggregate internalize, whole, with...

The origin of surface nanobubbles stability is a controversial topic since were first observed. Here, we propose mechanism that the three-phase contact line pinning, which results from intrinsic nanoscale physical roughness or chemical heterogeneities substrates, leads to stable nanobubbles. Using constrained lattice density functional theory (LDFT) and kinetic LDFT, prove thermodynamically dynamically state with in fact thermodynamical metastable state. consistent classical nucleation can...

In this paper, we report microsecond molecular dynamics simulations of the kinetic pathway CO2 hydrate formation triggered by hydroxylated silica surfaces. Our simulation results show that nucleation is a three-stage process. First, an icelike layer formed closest to substrates on nanosecond scale. Then, submicrosecond timescale, thin with intermediate structure induced compensate for mismatch between and final stable hydrate. Finally, first motif generated from acts as seeds. We also...

Abstract By introducing anisotropic micropatterns on a superhydrophobic surface, we demonstrate that water microdroplets can coalesce and leap over the surface spontaneously along prescribed direction. This controlled behavior is attributed to liquid–solid adhesion. An analysis relating preferential leaping probability geometrical parameters of system presented with consistent experimental results. Surfaces this rare quality many unique characteristics, such as self‐powered, relatively...

In this paper, we apply the molecular dynamics simulation method to study stability of surface nanobubbles in both pure fluids and gas-liquid mixtures. First, demonstrate with simulations, for first time, that can be stabilized superheated or gas supersaturated liquid by contact line pinning caused heterogeneity. Then, a unified mechanism nanobubble is put forward here stabilizing require supersaturation. mechanism, supersaturation refers superheating mixtures, which exert same effect on...

Molecular dynamics simulations were performed for CO2 dissolved in water near silica surfaces to investigate how the hydrophilicity and crystallinity of solid modulate local structure adjacent molecules nucleation hydrates. Our reveal that can change gas distribution liquid-solid interfaces, thus alter mechanism hydrate nucleation. Interestingly, we find tends occur more easily on relatively less hydrophilic surfaces. Different from surface hydrophilicity, shows a weak effect At initial...

Using molecular dynamics simulations on the microsecond time scale, we investigate nucleation and growth mechanisms of CO2 hydrates in a water/CO2/silica three-phase system. Our simulation results indicate that hydrate nucleates near contact line rather than at two-phase interfaces then grows along to form an amorphous crystal. In stage, hydroxylated silica surface can be understand as stabilizer prolong lifetime adsorbed cages interact with by hydrogen bonding, behave sites for formation...

Numerous experiments have shown that bulk nanobubble suspensions are often characterized by a high magnitude of zeta potential. However, the underlying physical mechanism how nanobubbles can stably exist has remained unclear so far. In this paper, based on theoretical analysis, we report stability for charged nanobubbles. The strong affinity negative charges interface causes charge enrichment, and resulting electric field energy gives rise to local minimum free cost bubble formation, leading...

Heterogeneous bubble nucleation is one of the most fundamental interfacial processes ranging from nature to technology. There excellent evidence that surface topology important in directing heterogeneous nucleation; however, deep understanding energetics by which nanoscale architectures promote still challenging. Herein, we report a direct and quantitative measurement single-bubble on single silica nanoparticle within microsized droplet using scanning electrochemical cell microscopy. Local...

The adsorption storage of methane on triangular arrays single-walled carbon nanotubes (SWNT) at room temperature was investigated by the grand canonical Monte Carlo (GCMC) method. In simulation, atoms tubular wall were structured according to (m, m) armchair arrangement, and site-to-site method used calculate interaction between a molecule inside tube atom wall. Excess volumetric gravimetric endohedral adsorptions in (15,15), (20, 20), (25, 25), (30, 30) SWNT obtained. For every array above,...

The cytotoxicity of nanoparticles (NPs) and their potential applications in drug delivery intracellular imaging have been extensively investigated, a thorough molecular understanding how cellular membrane responds to the introduction NPs is essential for biomaterial design. In this work, N-varied dissipative particle dynamics (DPD) simulation applied investigate adsorption ligand-coated NP. Depending on surface tension, ligand area density NP size, four kinds responses are observed: rupture,...

Rigid nanoparticles may internalize by an endocytic pathway, whereas soft tend to find a penetration pathway enter biomembranes.

We report a theoretical study of nanobubble stabilization on substrate by contact line pinning. In particular, we predict the magnitude pinning force required to stabilize and threshold values that can provide. show chemistry local structures heterogeneity together determine whether or not surface nanobubbles are stable. find for stable nanobubbles, angles independent as its effects cancelled out effect. This prediction is in agreement with available experimental data.

As the source of fossil fuels moves toward gas, pipeline flow assurance has attracted considerable efforts in developing gas hydrate inhibitors, especially kinetic inhibitors (KIs), for prevention formation inside pipelines. Traditional KIs are effective but show poor biodegradability that hinders practical use specific regions, thus prompting search new environmentally friendly KIs. Antifreeze proteins (AFPs) evolved by nature to prevent ice growth such candidates. However, distinct...

The mechanism of biomembrane curvature generation has been studied for decades because its role in many cellular functions. In this article, N-varied dissipative particle dynamics was used to investigate the relationship between membrane and self-assembly anchored proteins, a protein aggregation proposed. According mechanism, production is enhanced by enhancement depends on hydrophobic length. Contrary theoretic predictions that shallow insertion depth proteins more effective producing...

In this work we systematically investigate the pathways of interaction between elastic vesicles and lipid membranes with aid computer simulation techniques. Different vesicle responses to vesicle–membrane adhesion, including fusion, hemi-fusion, endocytosis rupture, are observed from our simulations. We also how depend on adhesion strength, membrane properties.

The use of nanoparticles for cellular therapeutic or sensing applications requires to bind, adhere, the cell surface. While nanoparticle parameters such as size, shape, charge, and composition are important factors in binding, itself must also be considered. All cells have an electrical potential across plasma membrane driven by ion gradient. Under standard conditions gradient will result a -10 -100 mV with net negative charge on cytosolic face. Using combination flow cytometry fluorescence...

In this work we perform large scale dissipative particle dynamics (DPD) simulations to study the interaction between nanoparticles (NPs) and vesicles, discuss their potential implications for NP–cell interactions. First, determine different pathways of NP internalization dependence on size, concentration, vesicle excess area, NP–vesicle attraction. particular, identify three spontaneous penetration, which are here called cooperative chain-like direct penetration inverted micelle-like...

The impact of water droplets on superhydrophobic surfaces with a wettability gradient is studied using the lattice Boltzmann simulation. Droplets impacting such textured have been previously reported to rebound obliquely following due unbalanced interfacial forces created by heterogeneous architectures. Here we demonstrate that can toward both directions gradient. Our simulation results indicate trajectory determined competition between lateral recoil liquid and penetration capillary...