Fast predictions of liquid-phase acid-catalyzed reaction rates using molecular dynamics simulations and convolutional neural networks

The rates of liquid-phase, acid-catalyzed reactions relevant to the upgrading of biomass into high-value chemicals are highly sensitive to solvent composition and identifying suitable solvent mixtures is theoretically and experimentally challenging. We show that the complex atomistic configurations of reactant–solvent environments generated by classical molecular dynamics simulations can be exploited by 3D convolutional neural networks to enable accurate predictions of Brønsted acid-catalyzed reaction rates for model biomass compounds. We develop a 3D convolutional neural network, which we call SolventNet, and train it to predict acid-catalyzed reaction rates using experimental reaction data and corresponding molecular dynamics simulation data for seven biomass-derived oxygenates in water–cosolvent mixtures. We show that SolventNet can predict reaction rates for additional reactants and solvent systems an order of magnitude faster than prior simulation methods. This combination of machine learning with molecular dynamics enables the rapid, high-throughput screening of solvent systems and identification of improved biomass conversion conditions.

Solvent-mediated, acid-catalyzed reaction rates relevant to the upgrading of biomass into high-value chemicals are accurately predicted using a combination of molecular dynamics simulations and 3D convolutional neural networks.     

On near-wall hot-wire measurements

A specially constructed hot-wire probe was used to obtain very near-wall velocity measurements in both a fully developed turbulent channel flow and flat plate boundary layer flow. The near-wall hot-wire probe, having been calibrated in a specially constructed laminar flow calibration rig, was used to measure the mean streamwise velocity profile, distributions of streamwise and spanwise intensities of turbulence and turbulence kinetic energy k in the viscous sublayer and beyond; these distributions compare very favorably with available DNS results obtained for channel flow. While low Reynolds number effects were clearly evident for the channel flow, these effects are much less distinct for the boundary layer flow. By assuming the dissipating range of eddy sizes to be statistically isotropic and the validity of Taylor's hypothesis, the dissipation rate ɛ _iso in the very near-wall viscous sublayer region and beyond was determined for both the channel and boundary layer flows. It was found that if the convective velocity U _c in Taylor's hypothesis was assumed to be equal to the mean velocity Uˉ at the point of measurement, the value of (ɛ⁺ _iso)₁ thus obtained agrees well with that of (ɛ ⁺)_DNS for y ⁺ ≥ 80 for channel flow; this suggests the validity of assuming U _c=Uˉ and local isotropy for large values of y ⁺. However, if U _c was assumed to be 10.6u _τ , the value of (ɛ⁺ _iso)₂ thus obtained was found to compare reasonably well with the distribution of (ɛ⁺ _iso)_DNS for y ⁺≤ 15. Received: 31 May 1999/Accepted: 20 December 1999     

A Lattice Boltzmann Kinetic Model for Microflow and Heat Transfer

In this paper, we propose a lattice Boltzmann BGK model for simulation of micro flows with heat transfer based on kinetic theory and the thermal lattice Boltzmann method (He et al., J. Comp. Phys. 146:282, 1998). The relaxation times are redefined in terms of the Knudsen number and a diffuse scattering boundary condition (DSBC) is adopted to consider the velocity slip and temperature jump at wall boundaries. To check validity and potential of the present model in modelling the micro flows, two two-dimensional micro flows including thermal Couette flow and thermal developing channel flow are simulated and numerical results obtained compare well with previous studies of the direct simulation Monte Carlo (DSMC), molecular dynamics (MD) approaches and the Maxwell theoretical analysis     

Photoluminescence and electroluminescence of a novel green-yellow emitting material-5,6-Bis-[4-(naphthalene-1-yl-phenyl-amino)-phenyl]-pyrazine-2,3-dicarbonitrile

A new compound with intramolecular charge transfer (ICT) property—5,6-Bis-[4-(naphthalene-1-yl-phenyl-amino)-phenyl]-pyrazine-2,3-dicarbonitrile(BNPPDC) was synthesized. The new compound was strongly fluorescent in non-polar and moderately polar solvents, as well as in thin solid film. The absorption and emission maxima shifted to longer wavelength with increasing solvent polarity. The fluorescence quantum yield also increased with increasing solvent polarity from non-polar to moderately polar solvents, then decreased with further increase of solvent polarity. This indicates both “positive” and “negative” solvatokinetic effects co-existed. Using this material as hole-transporting emitter and host emitter, we fabricated two electroluminescent (EL) devices with structures of A (ITO/BNPPDC (45 nm)/1,3,5-tris(N-phenylbenzimidazol-2-yl)benzene (TPBI) (45 nm)/Mg:Ag (200 nm) and B (ITO/N,N′-diphenyl-N,N′-bis-(3-methylphenyl) (1,1′-diphenyl)4,4′-diamine (TPD) (50 nm)/BNPPDC (20 nm)/1,3,5-tris(N-phenylbenzimidazol-2-yl)benzene (TPBI) (45 nm)/Mg:Ag (200 nm). The devices showed green-yellow EL emission with good efficiency and high brightness. For example, the device A exhibited a high brightness of 17400 cd/m² at a driving voltage of 11 V and a very low turn-on voltage (2.9 V), as well as a maximum luminous efficiency 3.61 cd/A. The device B showed a similar performance with a high brightness of 12650 cd/m² at a driving voltage of 13 V and a maximum luminous efficiency 3.62 cd/A. In addition, the EL devices using BNPPDC as a host and 4-(dicyanomethylene)-2-t-butyl-6-(1,1,7,7-tetramethyljulolidyl-9-enyl)-4H-pyran (DCJTB) as a dopant (configuration: ITO/TPD (60 nm)/BNPPDC:DCJTB (2%) (30 nm)/TPBI (35 nm)/Mg:Ag (200 nm)) showed a good performance with a brightness of 150 cd/m² at 4.5 V, a maximum brightness of 12600 cd/m² at 11.5 V, and a maximum luminous efficiency of 3.30 cd/A.     

A single-sheet classical surface for electroweak hadronic currents

Recent modifications in the topology of chirality and “color” are incorporated into a representation of electroweak hadron interactions. It is shown that a connected oriented thickened momentum graph, housed in a single sheet of the classical surface, can represent a minimal electroweak hadronic vertex.     

Double-pomeron prediction for colliding beam experiments

It is shown that recent ISR measurements of double-pomeron cross sections contain a special kinematic constraint that forces the cross section to decrease with increasing energy, in contrast to the natural constraint which corresponds to an increasing cross section. The observed energy dependence is shown to be in agreement with theoretical expectation.