Triboelectric charging occurs in granular systems composed of chemically identical particles even though there is no apparent driving force for charge transfer. We show that such can result from nonequilibrium dynamics which collision-induced electron transfer generates accumulation on a particle-size-dependent subset the system. This idea rationalizes experimental results suggest smaller negatively while large ones positively. effect generally when are high energy electrons surface cannot...

Classical nucleation theory is notoriously inaccurate when using the macroscopic surface free energy for a planar interface. We examine size dependence of TIP4P/2005 water nanodroplets (radii ranging from 0.7 to 1.6 nm) at 300 K with mitosis method, that is, by reversibly splitting droplets into two subclusters. calculate Tolman length be -0.56 ± 0.09 Å, which indicates we investigated 5-11 mJ/m(2) greater than energy. incorporate computed modified classical (δ-CNT) and obtain expressions...

Nucleation from solution is important in many pharmaceutical crystallization, biomineralization, material synthesis, and self-assembly processes. Simulation methodology has progressed rapidly for studies of nucleation pure component implicit solvent systems; however little progress been made the simulation explicit systems. The impasse stems inability rare events to be combined with techniques which maintain a constant chemical potential driving force (supersaturation) nucleation. We present...

We computationally examine how adding NaCl to an aqueous solution with α- and γ-glycine nuclei alters the structure interfacial energy of nuclei. The polar nucleus in pure develops a melted layer amorphous glycine around nucleus. When is added, double formed that stabilizes polymorph eliminates surface layer. In contrast, non-polar α-glycine largely unaffected by addition NaCl. To quantify stabilizing effect on nuclei, we alchemically transform into brine glycine. alchemical transformation...

In the high friction limit of Kramers' theory, diffusion coefficient for motion along reaction coordinate is a crucial parameter in determining rates from mean first passage times. The Einstein relation between squared displacement, time, and diffusivity inaccurate at short times because ballistic long trajectories drift away maxima potential force. Starting Smoluchowski equation downward parabolic barrier, we show how induced by force can be included estimating diffusivity. A modified now...

Simulations are used to address the effects of oscillating shear strain on jammed systems composed spherical particles. The simulations show that oscillations with amplitudes more than a few percent lead substantial crystallization system. To ensure conclusions independent simulation methodology, range carried out use both molecular dynamics and athermal methods, soft hard potentials, potentials without attractive forces, surrounding walls. extent is monitored primarily by ${Q}_{6}$ order...

Crystal nucleation is important for many processes including pharmaceutical crystallization, biomineralization, and material synthesis. The progression of structural changes which occur during crystal are often described using order parameters. Polymorph specific parameters have been developed crystallization spherically symmetric particles; however, polymorph molecular crystals remain a challenge. We introduce template based crystals. For each molecule in simulation, we compute the root...

Nucleation from solution is an important first step in many natural and industrial phase transformations. In contrast to nucleation pure component systems, the of solutes remains a major challenge for simulation. The stems difficulty inserting maintain excess solute chemical potential as pre-critical nucleus grows. We present 'mitosis' method estimate effective interfacial free energy nanoscale nuclei solution. new circumvents need controlling by particle insertion, thus it can provide...

Molecular dynamics simulations are carried out for bent-core molecules at water surfaces. The surface is shown to alter the equilibrium molecular structure significantly by causing a different class of torsional states become more favorable. also altered substitution chlorine atoms hydrogen on central phenyl ring in that this forces bent core remain single state rather than be delocalized among several states. consequences these structural changes chirality and packing surfaces discussed.

Molecular dynamics simulations are used to determine how the presence of a water surface affects way that bent-core surfactant molecules interact with one another. The carried out for isolated pairs molecules, and on surface. results show fundamentally alters nature interaction between molecules: stable complex is formed when two surface, but not an pair molecules. This difference occurs because constrains internal structure orientation which makes packing into more thermodynamically favorable.

Triboelectric charging occurs in granular materials composed of insulating particles even when all are the identical material. Large scale particle dynamics simulations used here to address triboelectric such systems. The model is based on presence electrons trapped high energy states, which can be released during collisions with another and transferred other particle. show that these systems attributed a distribution sizes, smaller tend charge negatively larger positively. This polarity has...

ADVERTISEMENT RETURN TO ISSUEPREVCorrectionORIGINAL ARTICLEThis notice is a correctionMolecular Dynamics Investigation of Bent-Core Molecules on Water SurfaceNathan Duff, Ji Wang, Elizabeth K. Mann, and Daniel J. LacksCite this: Langmuir 2007, 23, 2, 960Publication Date (Web):December 10, 2006Publication History Published online10 December 2006Published inissue 1 January 2007https://pubs.acs.org/doi/10.1021/la063362ehttps://doi.org/10.1021/la063362ecorrectionACS PublicationsCopyright © 2007...