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Communication: A coil-stretch transition in planar elongational flow of an entangled polymeric melt
10.1063/1.5026792 2018-04-13 Virtual experimentation of atomistic entangled polyethylene melts undergoing planar elongational flow revealed an amazingly detailed depiction of individual macromolecular dynamics and the resulting effect on bistable configurational states. A clear coil-stre... |
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Communication: Adaptive boundaries in multiscale simulations
10.1063/1.5025826 2018-04-13 Combined-resolution simulations are an effective way to study molecular properties across a range of length and time scales. These simulations can benefit from adaptive boundaries that allow the high-resolution region to adapt (change size and/or shape) as th... |
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High pressure synthesis and stability of cobalt hydrides
10.1063/1.5026535 2018-04-13 In situ high-pressure high-temperature X-ray powder diffraction studies of the cobalt-hydrogen system reveal the direct synthesis of both the binary cobalt hydride (CoH) and a novel cobalt dihydride (CoH2). We observe the formation of fcc CoH at pressures of ... |
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Unraveling the electronic relaxation dynamics in photoexcited 2,4-difluoroaniline via femtosecond time-resolved photoelectron imaging
10.1063/1.5024255 2018-04-13 Time-resolved photoelectron imaging is employed to investigate the relaxation dynamics of the lowest two excited electronic states S1(ππ*) and S2(π3s/πσ*) in 2,4-difluoroaniline (24DFA). As the S1(ππ*) state is populated directly following 289 nm excitation, ... |
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Vapor phase nucleation of the short-chain n-alkanes (n-pentane, n-hexane and n-heptane): Experiments and Monte Carlo simulations
10.1063/1.5023567 2018-04-13 We measured the nucleation rates of n-pentane through n-heptane in a supersonic nozzle at temperatures ranging from ca. 109 K to 168 K. For n-pentane and n-hexane, these are the first nucleation rate measurements that have been made, and the trends in the cur... |
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Investigations of the valence-shell excitations of molecular ethane by high-energy electron scattering
10.1063/1.5021695 2018-04-13 The differential cross sections and generalized oscillator strengths for the low-lying excitations of the valence-shell 1eg orbital electron in ethane have been measured for the first time at a high incident electron energy of 1500 eV and a scattering angular... |
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Anomalous surface behavior of hydrated guanidinium ions due to ion pairing
10.1063/1.5024348 2018-04-13 Surface affinity of aqueous guanidinium chloride (GdmCl) is compared to that of aqueous tetrapropylammonium chloride (TPACl) upon addition of sodium chloride (NaCl) or disodium sulfate (Na2SO4). The experimental results have been acquired using the surface se... |
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Empirical potential for molecular simulation of graphene nanoplatelets
10.1063/1.5023117 2018-04-13 A new empirical potential for layered graphitic materials is reported. Interatomic interactions within a single graphene sheet are modeled using a Stillinger-Weber potential. Interatomic interactions between atoms in different sheets of graphene in the nanopl... |
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Reaction kinetics in open reactors and serial transfers between closed reactors
10.1063/1.5022697 2018-04-13 Kinetic theory and thermodynamics of reaction networks are extended to the out-of-equilibrium dynamics of continuous-flow stirred tank reactors (CSTR) and serial transfers. On the basis of their stoichiometry matrix, the conservation laws and the cycles of th... |
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“Trampoline” ejection of organic molecules from graphene and graphite via keV cluster ions impacts
10.1063/1.5021352 2018-04-12 We present the data on ejection of molecules and emission of molecular ions caused by single impacts of 50 keV C602+ on a molecular layer of deuterated phenylalanine (D8Phe) deposited on free standing, 2-layer graphene. The projectile impacts on the graphene ... |