Search Results - "van Duin, A. C. T."

Reactive Molecular Dynamics Simulation on the Disintegration of Kapton, POSS Polyimide, Amorphous Silica, and Teflon during Atomic Oxygen Impact Using the Reaxff Reactive Force-Field Method by Rahnamoun, A, van Duin, A. C. T

“…Atomic oxygen (AO) is the most abundant element in the low Earth orbit (LEO). It is the result of the dissociation of molecular oxygen by ultraviolet radiation…”
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Reactive Molecular Dynamics Study on the First Steps of DNA Damage by Free Hydroxyl Radicals by Abolfath, Ramin M, van Duin, A. C. T, Brabec, Thomas

“…We employ a large scale molecular simulation based on bond-order ReaxFF to simulate the chemical reaction and study the damage to a large fragment of DNA…”
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Atomic-scale simulations of reactive oxygen plasma species interacting with bacterial cell walls by Yusupov, M, Neyts, E C, Khalilov, U, Snoeckx, R, van Duin, A C T, Bogaerts, A

“…In recent years there has been growing interest in the use of low-temperature atmospheric pressure plasmas for biomedical applications. Currently, however,…”
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Plasma Species Interacting with Nickel Surfaces: Toward an Atomic Scale Understanding of Plasma-Catalysis by Somers, W, Bogaerts, A, van Duin, A. C. T, Neyts, E. C

“…The adsorption probability and reaction behavior of CH x plasma species on various nickel catalyst surfaces is investigated by means of reactive molecular…”
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Self-Limiting Oxidation in Small-Diameter Si Nanowires by Khalilov, U, Pourtois, G, Duin, A. C. T. van, Neyts, E. C

“…Recently, core shell silicon nanowires (Si-NWs) have been envisaged to be used for field-effect transistors and photovoltaic applications. In spite of the…”
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Defect healing and enhanced nucleation of carbon nanotubes by low-energy ion bombardment by Neyts, E C, Ostrikov, K, Han, Z J, Kumar, S, van Duin, A C T, Bogaerts, A

“…Structural defects inevitably appear during the nucleation event that determines the structure and properties of single-walled carbon nanotubes. By combining…”
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Atomic-scale insight into the interactions between hydroxyl radicals and DNA in solution using the ReaxFF reactive force field by Verlackt, C C W, Neyts, E C, Jacob, T, Fantauzzi, D, Golkaram, M, Shin, Y-K, van Duin, A C T, Bogaerts, A

“…Cold atmospheric pressure plasmas have proven to provide an alternative treatment of cancer by targeting tumorous cells while leaving their healthy…”
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Structure and dynamics of shock-induced nanobubble collapse in water by Vedadi, M, Choubey, A, Nomura, K, Kalia, R K, Nakano, A, Vashishta, P, van Duin, A C T

“…Shock-induced collapse of nanobubbles in water is investigated with molecular dynamics simulations based on a reactive force field. We observe a focused jet at…”
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Hyperthermal Oxidation of Si(100)2×1 Surfaces: Effect of Growth Temperature by Khalilov, U, Pourtois, G, van Duin, A. C. T, Neyts, E. C

“…Using reactive molecular dynamics simulations based on the ReaxFF potential, we studied the growth mechanism of ultrathin silica (SiO2) layers during…”
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New Mechanism for Oxidation of Native Silicon Oxide by Khalilov, U, Pourtois, G, Huygh, S, van Duin, A. C. T, Neyts, E. C, Bogaerts, A

“…Continued miniaturization of metal-oxide-semiconductor field-effect transistors (MOSFETs) requires an ever-decreasing thickness of the gate oxide. The…”
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Reactive Molecular Dynamics Study of the pH-Dependent Dynamic Structure of α‑Helix by Golkaram, M, Shin, Y. K, van Duin, A. C. T

“…We have studied the α-helix to random coil transition using ReaxFF reactive molecular dynamics as a function of pH. Urea binding to peptides and associated…”
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Water Interactions with Nanoporous Silica: Comparison of ReaxFF and ab Initio based Molecular Dynamics Simulations by Rimsza, J. M, Yeon, Jejoon, van Duin, A. C. T, Du, Jincheng

“…Detailed understanding of the reactions and processes which govern silicate–water interactions is critical to geological, materials, and environmental…”
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Computational Insights into Tunable Reversible Network Materials: Accelerated ReaxFF Kinetics of Furan-Maleimide Diels–Alder Reactions for Self-Healing and Recyclability by Vermeersch, L., Wang, T., Van den Brande, N., De Vleeschouwer, F., van Duin, A. C. T.

“…In this study, ReaxFF molecular dynamics simulations were benchmarked and used to study the relative kinetics of the retro Diels-Alder reaction between furan…”
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Molecular Dynamics Investigation of the Effects of Tip–Substrate Interactions during Nanoindentation by Tavazza, F, Senftle, T. P, Zou, C, Becker, C. A, van Duin, A. C. T

“…Nanoindentation in molecular dynamics (MD) simulations typically uses highly idealized indenter tip models. Such tips usually consist of either a single sphere…”
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Reactive Molecular Dynamics of the Initial Oxidation Stages of Ni(111) in Pure Water: Effect of an Applied Electric Field by Assowe, O, Politano, O, Vignal, V, Arnoux, P, Diawara, B, Verners, O, van Duin, A. C. T

“…Corrosion processes occurring in aqueous solutions are critically dependent upon the interaction between the metal electrode and the solvent. In this work, the…”
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Interactions of plasma species on nickel catalysts: A reactive molecular dynamics study on the influence of temperature and surface structure by Somers, W., Bogaerts, A., van Duin, A.C.T., Neyts, E.C.

“…•Influence of temperature and surface structure on the reactivity was studied.•Substantial H2 formation is obtained at 1400K and above.•Limited influence of…”
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On the c-Sila-SiO2 Interface in Hyperthermal Si Oxidation at Room Temperature by KHALILOV, U, POURTOIS, G, DUIN, A. C. T. Van, NEYTS, E. C

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Hyperthermal Oxidation of Si(100)2x1 Surfaces: Effect of Growth Temperature by KHALILOV, U, POURTOIS, G, DUIN, A. C. T. Van, NEYTS, E. C

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Temperature influence on the reactivity of plasma species on a nickel catalyst surface: An atomic scale study by Somers, W., Bogaerts, A., van Duin, A.C.T., Huygh, S., Bal, K.M., Neyts, E.C.

“…•Reactivity on Ni(111) was studied as a function of temperature.•Substantial H2 formation is obtained at 1400K and 1600K.•H2 molecules are the most frequently…”
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Hyperthermal Oxygen Interacting with Silicon Surfaces: Adsorption, Implantation, and Damage Creation by Neyts, E. C, Khalilov, U, Pourtois, G, van Duin, A. C. T

“…Using reactive molecular dynamics simulations, we have investigated the effect of single-impact, low-energy (thermal-100 eV) bombardment of a Si(100){2 × 1}…”
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