Dissociation of H+3 to form metastable hydrogen

Thomas, Edward; Fitzwilson, R. L.; Sauers, I.; Ford, Joseph

doi:10.1063/1.431888

Cited by 6 publications

(5 citation statements)

References 4 publications

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“…In this work we will use the VLMD method as discussed previously [1] . It is a modification of the one introduced by Liu et al (LHB) [2] and Thomas et al [6]. Briefly, once the dynamics is equilibrated, the total simulation time s is divided in discrete time steps ∆s and partitioned in J blocks containing n max time steps.…”

Section: Virtual Layer Molecular Dynamics Methodsmentioning

confidence: 99%

“…As it has been shown by Molecular, Generalized Langevin and Langevin Dynamics P(t, z a ) can be phenomenologically approximated with a high degree of accuracy by an exponential decay [1,2,6] ,…”

Section: Virtual Layer Molecular Dynamics Methodsmentioning

confidence: 99%

“…The left hand side of this relationship corresponds to a quantity obtained directly from the persistence probability in the Molecular Dynamics simulation, using Eqs (5). and(6). The right hand side of Eq.…”

mentioning

confidence: 99%

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Scaling of Langevin and molecular dynamics persistence times of nonhomogeneous fluids

Olivares-Rivas

Colmenares

2012

Phys. Rev. E

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The existing solution for the Langevin equation of an anisotropic fluid allowed the evaluation of the position-dependent perpendicular and parallel diffusion coefficients, using molecular dynamics data. However, the time scale of the Langevin dynamics and molecular dynamics are different and an ansatz for the persistence probability relaxation time was needed. Here we show how the solution for the average persistence probability obtained from the backward Smoluchowski-Fokker-Planck equation (SE), associated to the Langevin dynamics, scales with the corresponding molecular dynamics quantity. Our SE perpendicular persistence time is evaluated in terms of simple integrals over the equilibrium local density. When properly scaled by the perpendicular diffusion coefficient, it gives a good match with that obtained from molecular dynamics.

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Section: Virtual Layer Molecular Dynamics Methodsmentioning

confidence: 99%

Section: Virtual Layer Molecular Dynamics Methodsmentioning

confidence: 99%

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Scaling of Langevin and molecular dynamics persistence times of nonhomogeneous fluids

Olivares-Rivas

Colmenares

2012

Phys. Rev. E

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“…MD is also being used to answer the key question, above what length scale does CNT water behave essentially like bulk water? Thomas and McGaughey [13] investigated the characteristics of water molecules both inside and outside SWCNTs of diameters ranging from 1.1 to 10.4 nm. Water molecules within 6.9 and 10.4 nm CNTs were found to have orientations similar to that of unconfined water molecules, while for 2.8 nm CNTs, water molecules orient only toward axially aligned carbon atoms.…”

Section: Insights Into Nanotube Water Transport Through Molecular Dynmentioning

confidence: 99%

Carbon Nanotubes and Nanofluidic Transport

Holt

2009

Advanced Materials

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Recent strides have been made in both the modeling and measurement of fluid flow on the nanoscale. Carbon nanotubes, with their atomic dimensions and atomic smoothness, are ideal materials for studying such flows. This Progress Report describes recent modeling and experimental advances concerning fluid transport in carbon nanotubes. The varied flow characteristics predicted by molecular dynamics are described, as are the roles of defects and chirality on transport. Analytical models are increasingly being used to describe nanofluidic transport by relaxing many of the assumptions commonly used to describe bulk water. Recent experimental studies examine the size dependence of flow enhancements through carbon nanotubes and use varied spectroscopies to probe water structure and dynamics in these systems. Carbon nanotubes are finding increasing applications in biology, from protein filters to platforms for cell interrogation.

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“…27 Moreover, water molecules near the carbon surface can align with the hexagonal carbon networks and have preferred orientations. An increased interfacial dipole moment results, 28 with enhanced dielectric screening providing a route to exciton dissociation 29 . Additionally, the modified water electrophilicity is capable of shifting electron density away from the nanotube surface in the vicinity of local water structures, establishing them as exciton dissociation sites 29 .…”

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confidence: 99%

Mechanism of Electrolyte-Induced Brightening in Single-Wall Carbon Nanotubes

et al. 2013

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While addition of electrolyte to sodium dodecyl sulfate suspensions of single-wall carbon nanotubes has been demonstrated to result in significant brightening of the nanotube photoluminescence (PL), the brightening mechanism has remained unresolved. Here, we probe this mechanism using time-resolved PL decay measurements. We find that PL decay times increase by a factor of 2 on addition of CsCl as the electrolyte. Such an increase directly parallels an observed near-doubling of PL intensity, indicating the brightening results primarily from changes in nonradiative decay rates associated with exciton diffusion to quenching sites. Our findings indicate that a reduced number of these sites results from electrolyte-induced reorientation of the surfactant surface structure that partially removes pockets of water from the tube surface where excitons can dissociate, and thus underscores the contribution of interfacial water in exciton recombination processes.

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Dissociation of H+3 to form metastable hydrogen

Abstract: The relative kinetic energy distribution of the hydrogen atoms formed by the dissociation of the electronically excited H2 molecule Experimental observations of excited dissociative and metastable states of H3 in neutralized ion beams

Cited by 6 publications

References 4 publications

Scaling of Langevin and molecular dynamics persistence times of nonhomogeneous fluids

Scaling of Langevin and molecular dynamics persistence times of nonhomogeneous fluids

Carbon Nanotubes and Nanofluidic Transport

Mechanism of Electrolyte-Induced Brightening in Single-Wall Carbon Nanotubes

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