Mechanisms of Ion-Beam Modification of Terthiophene Oligomers from Atomistic Simulations

Kemper, Travis; Sinnott, Susan B.

doi:10.1021/jp209131c

Cited by 7 publications

(9 citation statements)

References 67 publications

(97 reference statements)

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“…Nevertheless, thermal transport modeling of GO with MD simulation is not attainable until an improved reactive empirical bond order potential of carbon/hydrogen/oxygen (REBO–CHO) has been developed . The REBO potential can simulate chemical bond breakage and formation by evaluating environmentally dependent bond orders . Compared with other well-known CHO potentials (e.g., ReaxFF-CHO), the unique feature of reoptimized REBO–CHO is that it can describe atomic interactions for a micrometer sized GO flake with good accuracy and low computational expense.…”

Section: Introductionmentioning

confidence: 99%

Tailoring Thermal Transport Property of Graphene through Oxygen Functionalization

2014

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We compute thermal conductivity of graphene oxide at room temperature with molecular dynamics simulation. To validate our simulation model, we have investigated phonon scattering in graphene due to crystal boundary length and isotope defect, both of which are able to diagnose the behavior of long wavelength and short wavelength phonon scattering. Our simulation shows that thermal conductivity of pristine graphene has logarithmic divergence for the boundary length up to 2 μm. As compared with pristine graphene, thermal conductivity of graphene oxide can be reduced by a factor of 25 at low oxygen defect concentration. Moreover, we find that not only the concentration but also the configuration of the oxygen functional groups (e.g., hydroxyl, epoxide, and ether) has significant influence on the thermal conductivity. Through phonon mode analysis, phonon defect scattering as well as phonon localization are mainly responsible for the conspicuous reduced thermal conductivity. The simulation results have provided fundamental insight on how to precisely control thermal property of graphene oxide for thermal management and thermoelectric applications.

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Section: Introductionmentioning

confidence: 99%

Tailoring Thermal Transport Property of Graphene through Oxygen Functionalization

2014

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“…124 Further, these transitions were applied to the catalytic oxidation of CO. A recent report by Kemper and Sinnott used classical atomistic MD to look at the deposition of terthiophene on hydrogen-terminated diamond. 125 In this report incident kinetic energies were limited to 100 eV and 50 eV to investigate the effects of ion beam energy on film polymerization. The authors concluded that at 100 eV there would be significant fragmentation of the terthiophene, but 50 eV would allow for the evolution of atomic hydrogen.…”

Section: Theoretical Studiesmentioning

confidence: 99%

“…Further, this atomic hydrogen may act a polymerization agent and increase the adherence of the terthiophene films. 125 Hase and coworkers have used computational studies to investigate the dynamics of energy transfer in the collisions of ions with surfaces. Their studies have investigated a number of molecules including peptides [126][127][128][129][130] and small molecules.…”

Section: Theoretical Studiesmentioning

confidence: 99%

Soft-landing preparative mass spectrometry

Verbeck

Hoffmann

Walton

2012

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Preparative mass spectrometry has become a diverse field that covers the spectrum of kinetic energy deposition. Of these methods, soft-landing mass spectrometry has many fundamental properties, which make it an advantageous technique for ion isolation and deposition. Its definition implies the preservation of ionic structural integrity after landing, which ensures the structure-function relationship of a molecule remains intact. Here the focus is on the instruments and applications of studying ion-surface landing in the hyperthermal and thermal kinetic energy regimes. Soft-landing preparative mass spectrometry covers the breadth of mass spectrometric ionization sources, instrumental configurations, and molecular families. Due to the diverse nature of soft landing, and to maximize readability, this review has been organized according to instrumental considerations and molecular families, with a discussion of theoretical work at the end.

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“…The term r ij is the distance between atoms i and j , and b ij is the many-body, bond-order term. Additional details of the potential can be found in refs and .…”

Section: Computational Detailsmentioning

confidence: 99%

“…Here, classical MD simulations are carried out to examine the deposition of S, SH, and SC beams on amorphous PS with external kinetic energies of 25, 50, and 100 eV. The forces on the atoms in the simulations are determined using the second-generation reactive empirical bond-order (REBO) potential for hydrocarbons that has recently been extended to include sulfur for the short-ranged interactions and a Lennard-Jones (LJ) potential for long-ranged interactions. This potential predicts the breaking and formation of chemical bonds through analysis of the instantaneous local environment of the atoms within the system.…”

Section: Introductionmentioning

confidence: 99%

Atomic-Scale Quantification of the Chemical Modification of Polystyrene through S, SC, and SH Deposition from Molecular Dynamics Simulations

et al. 2013

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The chemical modification of amorphous polystyrene (PS) by the deposition of atomic S, SC, and SH with 25, 50, and 100 eV of incident kinetic energy is examined using classical molecular dynamics simulations. The forces are determined using the second-generation reactive empirical bondorder (REBO) potential that has been extended to include sulfur. In all cases, the S atoms or S-containing dimers are deposited randomly on the PS surface with a flux of about 0.4 × 10 24 ions/(cm 2 s), which is comparable to experimental values. The simulations predict the way in which the depth profiles vary as a function of the identity and kinetic energy of the incident atom or dimer. We also quantify the ways in which the surface is chemically modified and provide a profile of the chemical products formed on the surface, within the substrate, or in the material sputtered from the surface. The simulations predict that the maximum density of deposited atoms throughout the surface substrate, 3.32 × 10 18 /cm 3 , occurs for S deposition with 50 eV of incident energy. We further predict that the highest molecular weight products are formed as a result of S deposition with 100 eV of energy. Additionally, the chemical reactions that occur during the deposition are found to depend on the beam energy for all the incident atoms or dimers considered. Negligible change in the surface roughness is predicted to occur as a result of these deposition processes.

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Mechanisms of Ion-Beam Modification of Terthiophene Oligomers from Atomistic Simulations

Cited by 7 publications

References 67 publications

Tailoring Thermal Transport Property of Graphene through Oxygen Functionalization

Tailoring Thermal Transport Property of Graphene through Oxygen Functionalization

Soft-landing preparative mass spectrometry

Atomic-Scale Quantification of the Chemical Modification of Polystyrene through S, SC, and SH Deposition from Molecular Dynamics Simulations

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