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At least 1,387 records · Page 77

Characterising the Higgs boson with ATLAS data from the LHC Run-2

The Higgs boson was discovered by the ATLAS and CMS Collaborations in 2012 using data from Run 1 of the Large Hadron Collider (2010 2012). In Run 2 (2015 2018), about 140 fb -1 of proton–proton collisions at a centre-of-mass energy of 13 TeV were collected by the ATLAS experiment. This review presents the most important Run 2 results obtained by the ATLAS Collaboration regarding the properties of the Higgs boson and its interactions with other particles. The performed studies significantly enhance the understanding of the Higgs boson, while hunting for deviations from the predictions of the Standard Model of particle physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Coverage-Dependent Adsorption of Phenol on Pt(111) from First Principles

In this work, we quantify the coverage dependence of the adsorbate-adsorbate and metal-adsorbate interactions for phenol on Pt(111) using density functional theory. For the four most favorable adsorption sites, we find that the adsorption energy of phenol decreases linearly as a function of coverage. As such, the repulsive phenol-phenol lateral interactions are strongest near saturation when the inter-molecular distances are less than ~4.5 Å, manifesting in a decrease of the C-O dihedral bond angle of ~4°. The linear dependence of the adsorption energy on coverage allows for the construction of a mean-field model. We validate our mean-field model for phenol adsorption by comparing the theoretically predicted differential heat of adsorption to the experimental data, where a maximum deviation of 0.11 eV is found. This compares well to earlier reported results that used a similar mean-field approach for the adsorption of benzene on Pt(111), suggesting that lateral interactions between functionalized aromatics can be parameterized using a simpler approximation. Overall, this work demonstrates a simple method toward the improvement in current state-of-the-art hydrodeoxygenation modeling at surfaces by allowing for the incorporation of coverage effects in systems with large, aromatic compounds without resorting to overly complex models.

09 BIOMASS FUELS↗

Mixed quantum/classical calculations of total and differential elastic and rotationally inelastic scattering cross sections for light and heavy reduced masses in a broad range of collision energies

The mixed quantum/classical theory (MQCT) for rotationally inelastic scattering developed recently [A. Semenov and D. Babikov, J. Chem. Phys. 139, 174108 (2013)] is benchmarked against the full quantum calculations for two molecular systems: He + H{sub 2} and Na + N{sub 2}. This allows testing new method in the cases of light and reasonably heavy reduced masses, for small and large rotational quanta, in a broad range of collision energies and rotational excitations. The resultant collision cross sections vary through ten-orders of magnitude range of values. Both inelastic and elastic channels are considered, as well as differential (over scattering angle) cross sections. In many cases results of the mixed quantum/classical method are hard to distinguish from the full quantum results. In less favorable cases (light masses, larger quanta, and small collision energies) some deviations are observed but, even in the worst cases, they are within 25% or so. The method is computationally cheap and particularly accurate at higher energies, heavier masses, and larger densities of states. At these conditions MQCT represents a useful alternative to the standard full-quantum scattering theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Outer midplane scrape-off layer profiles and turbulence in simulations of Alcator C-Mod inner-wall limited discharges

A region of steep plasma gradients, the so-called ”narrow-feature”, has been found in the near scrape-off layer (SOL) of inner-wall limited (IWL) discharges. Dedicated IWL discharges were carried out in Alcator C-Mod [E.S. Marmar et al., Nucl. Fusion 55, (2015)] to study this phenomenon, allowing detailed observations of the plasma profiles and fluctuations. Langmuir probe (LP) measurements show a clear two decay length n e and T e profile structure at the outer midplane. The Gas-Puff Imaging (GPI) diagnostic shows large turbulent fluctuations across the last closed flux-surface, hence supporting the hypothesis that turbulent phenomena play a role in setting the profile steepness. We have carried out the flux-driven non-linear turbulence simulations of two C-Mod discharges which allows a three-way comparison between LP, GPI, and simulation data. Observations and simulations correlate the steep gradient region characterizing the narrow feature with sheared poloidal flows and a deviation of the plasma potential from its floating value. Furthermore, the E x B shear rate exceeds the linear ballooning growth rate, indicating that the narrow feature could result from the effects of sheared flows, although causality could not be established. The fluctuation level in the narrow feature remains of order unity across the entire SOL, indicating that the transport reduction in the near-SOL cannot result from a simple quench rule.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Superspin renormalization and slow relaxation in random spin systems

We develop an excited-state real-space renormalization group (RSRG-X) formalism to describe the dynamics of conserved densities in randomly interacting spin-12 systems. Our formalism is suitable for systems with U(1) and Z2 symmetries, and we apply it to chains of randomly positioned spins with dipolar XX+YY interactions, as arise in Rydberg quantum simulators and other platforms. The formalism generates a sequence of effective Hamiltonians that provide approximate descriptions for dynamics on successively smaller energy scales. These effective Hamiltonians involve “superspins”: two-level collective degrees of freedom constructed from (anti)aligned microscopic spins. Conserved densities can then be understood as relaxing via coherent collective spin flips. For the well-studied simpler case of randomly interacting nearest-neighbor XX+YY chains, the superspins reduce to single spins. Our formalism also leads to a numerical method capable of simulating the dynamics up to an otherwise inaccessible combination of large system size and late time. Focusing on disorder-averaged infinite-temperature autocorrelation functions, in particular the spin survival probability Sp¯(t), we demonstrate quantitative agreement between our algorithm and exact diagonalization (ED) at low but nonzero frequencies. Such agreement holds for chains with nearest-neighbor, next-nearest-neighbor, and long-range dipolar interactions. Our results indicate decay of Sp¯(t) slower than any power law and feature no significant deviation from the ∼1/ln2(t) asymptote expected from the infinite-randomness fixed-point of the nearest-neighbor model. We also apply the RSRG-X formalism to two-dimensional long-range systems of moderate size and find slow late-time decay of Sp¯(t).

Zhao, Yi J↗

Evaluation of Converter Performance Considering Static and Dynamic Device Part-to-Part Variability

This paper presents a methodology to incorporate and analyze the impact of semiconductor device part-to-part variation on power converter performance. By integrating extensive static and dynamic device characterization data with an automated compact model generation process that reflects manufacturing variability, device models with inherent variability features are utilized in converter simulations for a comprehensive assessment of performance impacts. The traditional converter performance evaluation process typically yields fixed efficiency values, often dismissing the inherent part-to-part variability caused by the manufacturing process of semiconductor devices. To address this limitation, a large population of devices was characterized to capture variations in static parameters-such as transfer, output, and capacitance characteristics-as well as dynamic behaviors, including switching losses. This data-driven approach enables the development of individual compact models, which were then integrated into converter simulations to evaluate efficiency ranges rather than single point estimated values. The converter simulation results show that part-to-part component variation can lead to significant efficiency deviations, exceeding several percentage points in high-power conversion applications. By offering a more accurate representation of converter behavior under real-world manufacturing conditions, this methodology enables designers to anticipate performance variability, improving the robustness of power converter designs.

device characterization↗

Development of an Open-source Alloy Selection and Lifetime Assessment Tool for Structural Components in CSP

Lack of sufficient data on high temperature mechanical and corrosion behavior of structural materials is a huge barrier in the technological maturity of current and future Concentrating Solar Power (CSP) technologies. Rapid development and selection of materials cannot be achieved by expensive and time-consuming acquisition of experimental data. The goal of the proposed work is development of an open-source alloy selection and lifetime prediction tool that will integrate validated physics-based models to describe influence of temperature, alloy composition, environment and component geometry (thickness) on mechanical and corrosion behavior of Ni and Fe-based alloys employed in molten salts/sCO 2 heat exchangers. This one-year project leveraged the extensive dataset on the creep\corrosion behavior of candidate materials generated at ORNL through past projects and input from current collaborations with industrial partners. Based on previous experience and the feedback provided by industry (Brayton Energy and Echogen), three candidate materials of interest, Ni-based alloys 740H, 282 and 625 and application-specific operating conditions (max. temperature of 730 °C and stress of 150 MPa) were identified for the heat exchanger. An extensive corrosion and creep dataset was assimilated for the relevant operating conditions and was supported by detailed characterization of about 100 metallographic cross-sections. The corrosion dataset consisted of scanning electron microscopy images (secondary electron and backscatter electron), measured concentration profiles of alloying elements using energy dispersive X-ray spectroscopy (EDS), widths of denuded zones (dissolution of strengthening phases) and depths of attack in molten KCl-MgCl 2 mixtures using image analyses. The creep dataset comprised of creep rupture data and creep strain curves (for 740H and 282). Coupled thermodynamic-kinetic microstructure-based models were employed to predict the stress-corrosion induced compositional and phase evolutions in the alloy during operation under the identified operating conditions. Reduced order models were developed from advanced physics-based models and were integrated in a user-friendly alloy selection tool. The corrosion model was able to predict the time to a critical Cr concentration at the oxide/alloy interface (chemical lifetime) within ±10% (1 standard deviation) of typical statistical variation in corrosion tests and EDS measurement errors (±0.5 wt%). The initial scope of the project was limited to predict creep rupture times (Larson-Miller parameter). Based on the input provided by industry, the mechanical lifetime of the heat exchanger is governed by accumulated creep strains (2%) rather than creep rupture. To be able to predict the times to specific creep strains, a more extensive creep model development was undertaken largely beyond the initial scope of the project. The continuum damage mechanics creep model was able to predict times to 2% creep strain, t 2% with an accuracy of ±500h. Ultimately, a screening protocol for SiC was generated to demonstrate the pathway for integration of one of the currently immature materials from a commercial adoption standpoint in the current material evaluation tool. The modeling tool developed here is accessible to the science community and stakeholders and lays the foundation for methods that will enable a rapid evaluation of optimum materials for CSP applications and reliable prediction of material degradation thereby considerably reducing operational costs, improving reliability and increasing overhaul intervals. However, the complete potential of such a tool to include a wider range of materials and test conditions can only be realized with a more concentrated combined experimental-characterization-computation effort.

14 SOLAR ENERGY↗

The difference of scoring dose to water or tissues in Monte Carlo dose calculations for low energy brachytherapy photon sources

Purpose: The goal of this work is to compare D{sub m,m} (radiation transported in medium; dose scored in medium) and D{sub w,m} (radiation transported in medium; dose scored in water) obtained from Monte Carlo (MC) simulations for a subset of human tissues of interest in low energy photon brachytherapy. Using low dose rate seeds and an electronic brachytherapy source (EBS), the authors quantify the large cavity theory conversion factors required. The authors also assess whether applying large cavity theory utilizing the sources' initial photon spectra and average photon energy induces errors related to spatial spectral variations. First, ideal spherical geometries were investigated, followed by clinical brachytherapy LDR seed implants for breast and prostate cancer patients. Methods: Two types of dose calculations are performed with the GEANT4 MC code. (1) For several human tissues, dose profiles are obtained in spherical geometries centered on four types of low energy brachytherapy sources: {sup 125}I, {sup 103}Pd, and {sup 131}Cs seeds, as well as an EBS operating at 50 kV. Ratios of D{sub w,m} over D{sub m,m} are evaluated in the 0-6 cm range. In addition to mean tissue composition, compositions corresponding to one standard deviation from the mean are also studied. (2) Four clinical breast (using {sup 103}Pd) and prostate (using {sup 125}I) brachytherapy seed implants are considered. MC dose calculations are performed based on postimplant CT scans using prostate and breast tissue compositions. PTV D{sub 90} values are compared for D{sub w,m} and D{sub m,m}. Results: (1) Differences (D{sub w,m}/D{sub m,m}-1) of -3% to 70% are observed for the investigated tissues. For a given tissue, D{sub w,m}/D{sub m,m} is similar for all sources within 4% and does not vary more than 2% with distance due to very moderate spectral shifts. Variations of tissue composition about the assumed mean composition influence the conversion factors up to 38%. (2) The ratio of D{sub 90(w,m)} over D{sub 90(m,m)} for clinical implants matches D{sub w,m}/D{sub m,m} at 1 cm from the single point sources. Conclusions: Given the small variation with distance, using conversion factors based on the emitted photon spectrum (or its mean energy) of a given source introduces minimal error. The large differences observed between scoring schemes underline the need for guidelines on choice of media for dose reporting. Providing such guidelines is beyond the scope of this work.

60 APPLIED LIFE SCIENCES↗

Dramatic influence of Dy{sup 3+} doping on strain and domain structure in lead-free piezoelectric 0.935(Na{sub 1/2}Bi{sub 1/2})TiO{sub 3}−0.065BaTiO{sub 3} ceramics

An electric-field induced giant strain response and doping level dependent domain structural variations have been studied in the dysprosium (Dy{sup 3+})-modified 0.935(Na{sub 1/2}Bi{sub 1/2})TiO{sub 3}-0.065BaTiO{sub 3}(xDy : NBBT) ceramics with the doping levels of 0%, 0.5%, 1%, and 2%. X-ray diffraction and Raman spectroscopy analyses not only demonstrates the change in ionic configurations induced by Dy{sup 3+} doping, but also shows the local crystal symmetry for x ≥ 0.5% doping levels to deviate from the idealized cubic structure. Piezoresponse force microscopy measurement exhibits the presence of an intermediate phase with orthorhombic symmetry at the critical Dy{sup 3+} doping level of 2%. Moreover, at this doping level, a giant recoverable nonlinear strain of ∼0.44% can be observed with high normalized strain (S{sub max}/E{sub max}) of 728 pm/V. At the same applied field, the strain exhibits a 175% increase than that of NBBT ceramic. Such a large strain stems from the varying coherence lengths of polar nanoregions (PNRs) and an unusual reversible 90° domain switching caused by the symmetry conforming property of point defects, where the restoring force is provided by unswitchable defects. The mechanism reveals a new possibility to achieve large electric-field strain effect for a wide range of ferroelectric systems, which can lead to applications in novel “on-off” actuators.

36 MATERIALS SCIENCE↗

Efficient Loads Surrogates for Waked Turbines in an Array

Accurately and efficiently predicting wind turbine structural loading is a crucial step in wind farm design. Without considering structural loading, wind farm optimization could negatively impact turbine fatigue and ultimate loads, especially for waked and partially waked turbines, which could result in higher maintenance costs and reduced turbine lifetime. However, predicting turbine loads throughout an array is a costly step, as these quantities require time-accurate results across long time histories, which is often intractable for large array optimization. Therefore, surrogate models that link array spacing to load outputs are often used, but the surrogates are then unique to the inflow conditions and array configurations in the training library. This work develops surrogate models for many wind turbine load outputs based solely on rotor plane velocity measurements, with no required input about array configuration or freestream inflow parameters. Surrogate models were constructed for many turbine quantities of interest (QoI), considering mean, standard deviation, ultimate, and fatigue loads. In general, most QoI statistics were accurately captured, as measured by predicted vs. actual correlation coefficient, confirming the suitability of the approach. Temporal mean values of the QoI required only temporal mean measurements of the rotor plane inflow velocity. However, accurate prediction of temporal standard deviation, ultimate, and fatigue values of QoI also required temporal standard deviations of the rotor plane velocity field. Poor surrogate performance was observed when too many correlated inputs were used, such as multiple velocity components. If the fewest inflow parameters are used to construct the surrogates, the average correlation coefficient value for all output QoI statistics is 0.89. Surrogates for standard deviations and damage equivalent loads (DELs) of turbine QoIs generally had lower accuracy and tower-base and shaft load channels posed the most difficult to capture accurately. The results suggest that these surrogates could be easily paired with analytic wake models, which are frequently used for pre-construction wind farm array optimization, to account for turbine loading in addition to power production. By including the optimal inflow conditions, the surrogate accuracy can improve to an average correlation coefficient value for all output QoI statistics of 0.92. This work has established the ability to build accurate surrogates for mean, standard deviation, ultimate load, and DEL turbine QoI values based on the rotor plane inflow velocity, and identified which inflow conditions lead to greater surrogate accuracy.

17 WIND ENERGY↗

Stress-Drop and Source Scaling of the 2019 Ridgecrest, California, Earthquake Sequence

Stress drop, while difficult to measure reliably and at scale, is a key source parameter for understanding the earthquake rupture process and its relationship to strong ground motion. Here, we use a P-wave spectral decomposition approach, designed for large and densely sampled datasets, to measure earthquake stress drop in the region surrounding the 2019 Ridgecrest, California, earthquake sequence. With more than 11,000 measurements of earthquake stress drop in the 20-yr time period from 2000 through 2019, this dataset provides an opportunity to understand how coseismic stress changes and how other geophysical factors relate to the distribution of stress drop and its evolution in space and time. We observe a mild but persistent deviation from self-similar scaling, with larger events having systematically higher stress drops, though this trend depends on the assumption of an omega-square source spectral model. Earthquake stress drop increases with hypocentral depth in this study region, and the Ridgecrest aftershocks tend to have higher stress drops than the pre-event seismicity. This is in part due to their deeper hypocenters. Coherent spatial patterns of stress drop in the aftershock sequence correlate with the slip distribution of the M 7.1 mainshock, whose northwest rupture tip terminated in a long-lived zone of enervated stress drop. Although physical interpretation of these results is complicated by the trade-offs between the timing, depth, and location of these earthquakes, the observations provide new insight into the physics of the earthquake source in an area of renewed seismic activity in southern California.

58 GEOSCIENCES↗

Early-time radiation flux symmetry optimization and its effect on gas-filled hohlraum ignition targets on the National Ignition Facility

Achieving ignition on the National Ignition Facility (NIF) is tied to our ability to control and minimize deviations from sphericity of the capsule implosion. Low-mode asymmetries of the hot spot result from the combined effect of radiation drive asymmetries throughout the laser pulse and initial roughness on the capsule surface. In this paper, we report on simulations and experiments designed to assess, measure, and correct the drive asymmetries produced by the early-time (≈first 2 ns or “picket”) period of the laser pulse. The drive asymmetry during the picket is commonly thought to introduce distortions in the hot-spot shape at ignition time. However, a more subtle effect not previously considered is that it also leads to an asymmetry in shock velocity and timing, thereby increasing the fuel adiabat and reducing the margin for ignition. It is shown via hydrodynamic simulations that minimizing this effect requires that the early-time asymmetry be kept below 7.5% in the second Legendre mode (P{sub 2}), thus keeping the loss of performance margin below ≈10% for a layered implosion. Asymmetries during the picket of the laser pulse are measured using the instantaneous self-emission of a high-Z re-emission sphere in place of an ignition capsule in a hohlraum with large azimuthal diagnostic windows. Three dimensional simulations using the code HYDRA (to capture the effect of non-azimuthal hohlraum features) coupled to a cross-beam energy transfer model [Michel et al., Phys. Plasmas 17, 056305 (2010)] are used to establish the surrogacy of the re-emit target and to assess the early-time drive symmetry. Calculations using this model exhibit the same sensitivity to variations in the relative input powers between the different cones of NIF beams as measured for the “Rev5” CH target [Haan et al., Phys Plasmas 18, 051001 (2011)] and reported by Dewald et al. [Phys. Rev. Lett. 111, 235001 (2013)]. The same methodology applied to recently improved implosions using different hohlraum geometries and picket powers show good agreement with experimental data.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Absolute light yield of the EJ-204 plastic scintillator

The absolute light yield of a scintillator, defined as the number of scintillation photons produced per unit energy deposited, is a useful quantity for scintillator development, research, and applications. Yet, literature data on the absolute light yield of organic scintillators are limited. The goal of this work is to assess the suitability of the EJ-204 plastic scintillator from Eljen Technology to serve as a reference standard for measurements of the absolute light yield of organic scintillators. Four EJ-204 samples were examined: two manufactured approximately four months prior and stored in high-purity nitrogen, and two aged approximately eleven years and stored in ambient air. The scintillator response was measured using a large-area avalanche photodiode calibrated using low energy $γ$-ray and X-ray sources. The product of the quantum efficiency of the photodetector and light collection efficiency of the housing was characterized using an experimentally-benchmarked optical photon simulation. The average absolute light yield of the fresh samples, 9100 ± 400 photons per MeV, is lower than the manufacturer-reported value of 10400 photons per MeV. Moreover, the aged samples demonstrated significantly lower light yields, deviating from the manufacturer specification by as much as 26%. These results are consistent with recent work showcasing environmental aging in plastic scintillators and suggest that experimenters should use caution when deploying plastic scintillators in photon counting applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Insights on the Alumina–Water Interface Structure by Direct Comparison of Density Functional Simulations with X-ray Reflectivity

Density functional theory molecular dynamics (DFT-MD) simulations are frequently used to predict the interfacial structures and dynamical processes at solid-water interfaces in efforts to gain a deeper understanding of these systems. However, the accuracy of these predictions of interfacial structure has not been rigorously quantified. Here, direct comparisons between large-scale DFT-MD simulations and high-resolution X-ray reflectivity (XR) measurements of the well-defined Al2O3(001)-water interface reveal the relative accuracy of these two methods to describe interfacial structure, a comparison that is enabled by XR’s high sensitivity to atomic-scale displacements. The DFT-MD simulated and XR model-fit structures are qualitatively similar, but XR signals calculated directly from the DFT-MD predictions deviate significantly from the experimental data, revealing discrepancies in these two approaches. Differences in the derived interfacial Al2O3 relaxation profiles of ~0.02 A within the top 5 layers are significant to XR but at the limit of the accuracy of DFT. Further differences are found in the surface hydration layer with a simulated average water layer height ~0.2 A higher than that observed experimentally. This is outside the accuracy of both XR and DFT and is not improved by the inclusion of a phenomenological correction for hydrogen bonding (e.g., Grimme).

74 ATOMIC AND MOLECULAR PHYSICS↗

Signature of Many-Body Localization of Phonons in Strongly Disordered Superlattices

Many-body localization (MBL) has attracted significant research attention due to its immunity to thermalization, role in logarithmic entanglement entropy growth, and opportunities to reach exotic quantum orders. However, experimental realization of MBL in solid-state systems has remained challenging. Here we report evidence of a possible phonon MBL phase in disordered GaAs/AlAs superlattices. Through grazing-incidence inelastic X-ray scattering, we observe a strong deviation of the phonon population from equilibrium in disordered samples doped with ErAs nanodots at low temperature, signaling a departure from thermalization. This behavior occurs within finite phonon energy and wavevector windows, suggesting a localization-thermalization crossover. We support our observation by proposing a theoretical model for the effective phonon Hamiltonian in disordered superlattices, and showing that it can be mapped exactly to a disordered 1D Bose-Hubbard model with a known MBL phase. The large on-site repulsion qualitatively explains the experimental findings. Furthermore, our work provides mode-resolved experimental evidence of phonon localization, potentially extending the scope of MBL to disordered solid-state systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Size-Dependent Biexciton Quantum Yields and Carrier Dynamics of Quasi-Two-Dimensional Core/Shell Nanoplatelets

Quasi-two-dimensional nanoplatelets (NPLs) possess fundamentally different excitonic properties from zero-dimensional quantum dots. We study lateral size-dependent photon emission statistics and carrier dynamics of individual NPLs using second-order photon correlation (g( 2 )(τ)) spectroscopy and photoluminescence (PL) intensity-dependent lifetime analysis. Room-temperature radiative lifetimes of NPLs can be derived from maximum PL intensity periods in PL time traces. It first decreases with NPL lateral size and then stays constant, deviating from the electric dipole approximation. Analysis of the PL time traces further reveals that the single exciton quantum yield in NPLs decreases with NPL lateral size and increases with protecting shell thickness, indicating the importance of surface passivation on NPL emission quality. Second-order photon correlation (g( 2 )(τ)) studies of single NPLs show that the biexciton quantum yield is strongly dependent on the lateral size and single exciton quantum yield of the NPLs. In large NPLs with unity single exciton quantum yield, the corresponding biexciton quantum yield can reach unity. In conclusion, these findings reveal that by careful growth control and core–shell material engineering, NPLs can be of great potential for light amplification and integrated quantum photonic applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Quantum bath augmented stochastic nonequilibrium atomistic simulations for molecular heat conduction

Classical molecular dynamics (MD) has been shown to be effective in simulating heat conduction in certain molecular junctions since it inherently takes into account some essential methodological components which are lacking in the quantum Landauer-type transport model, such as many-body full force-field interactions, anharmonicity effects and nonlinear responses for large temperature biases. However, the classical MD reaches its limit in the environments where the quantum effects are significant (e.g. with low-temperatures substrates, presence of extremely high frequency molecular modes). Here, we present an atomistic simulation methodology for molecular heat conduction that incorporates the quantum Bose–Einstein statistics into an “effective temperature” in the form of a modified Langevin equation. We show that the results from such a quasi-classical effective temperature MD method deviates drastically when the baths temperature approaches zero from classical MD simulations and the results converge to the classical ones when the bath approaches the high-temperature limit, which makes the method suitable for full temperature range. In addition, we show that our quasi-classical thermal transport method can be used to model the conducting substrate layout and molecular composition (e.g. anharmonicities, high-frequency modes). Anharmonic models are explicitly simulated via the Morse potential and compared to pure harmonic interactions to show the effects of anharmonicities under quantum colored bath setups. Finally, the chain length dependence of heat conduction is examined for one-dimensional polymer chains placed in between quantum augmented baths.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗