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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 469 records · Page 26

On a Spectral Method for β -particle Bound Excitation Collisions in Kilonovae

The interaction of β-particles with the weakly ionized plasma background is an important mechanism for powering the kilonova (KN) transient signal from neutron star mergers. For this purpose, we present an implementation of the approximate fast-particle collision kernel, described by Inokuti following the seminal formulation of Bethe, in a spectral solver of the Vlasov–Maxwell–Boltzmann equation. In particular, we expand the fast-particle plane-wave atomic excitation kernel into coefficients of the Hermite basis, and derive the relevant discrete spectral system. In this fast-particle limit, the approach permits the direct use of atomic data, including optical oscillator strengths, normally applied to photon–matter interaction. The resulting spectral matrix is implemented in the MASS-APP spectral solver framework, in a way that avoids full matrix storage per spatial zone. We numerically verify aspects of the matrix construction, and present a proof-of-principle 3D simulation of a 2D axisymmetric KN ejecta snapshot. Our preliminary numerical results indicate that a reasonable choice of Hermite basis parameters for β-particles in the KN is a bulk velocity parameter u = 0, a thermal velocity parameter α = 0.5c, and a 9 × 9 × 9 mode velocity basis set (Hermite orders of 0–8 in each dimension). For interior-ejecta sample zones, we estimate that the ratio of thermalization from large-angle (≳2fdg5) bound excitation scattering to total thermalization is ~0.002–0.003.

79 ASTRONOMY AND ASTROPHYSICS↗

Effects of Port Angle on Scavenging of an Opposed Piston Two-Stroke Engine

Opposed-piston 2-stroke (OP-2S) engines have the potential to achieve higher thermal efficiency than a typical diesel engine. However, the uniflow scavenging process is difficult to control over a wide range of speeds and loads. Scavenging performance is highly sensitive to pressure dynamics, port timings, and port design. This study proposes an analysis of the effects of port vane angle on the scavenging performance of an opposed-piston 2-stroke engine via simulation. A CFD model of a three-cylinder opposed-piston 2-stroke was developed and validated against experimental data collected by Achates Power Inc. One of the three cylinders was then isolated in a new model and simulated using cycle-averaged and cylinder-averaged initial/ boundary conditions. This isolated cylinder model was used to efficiently sweep port angles from 12 degrees to 29 degrees at different pressure ratios. Results indicate that scavenging performance is correlated with the bulk swirl ratio generated by these port angles. Scavenging performance is also sensitive to the pressure ratio across the engine. It was concluded that, for a given pressure ratio, the smallest port angle produces the best scavenging; however, previous work indicates lower bulk swirl ratio during combustion can have an impact on emissions formation.

33 ADVANCED PROPULSION SYSTEMS↗

Simultaneously improved electrical and mechanical performance of hot-extruded bulk scale aluminum-graphene wires

Aluminum-based alloys are highly sought after as lightweight alternatives in electric grid applications. Improving the electrical conductivity of aluminum alloys has the potential to increase the energy efficiency of power transport. Here we used a hot extrusion process to synthesize AA1100 alloy with low-cost reduced graphene oxide nanoparticles to manufacture ultra-conductive aluminum composites in this study. The effects of graphene content on the electrical and mechanical performance of the composites were evaluated. The macroscale AA1100/graphene wires demonstrated a 2.1% enhancement in electrical conductivity at 20 °C, while the ultimate tensile strength increased by 6.1%. A Zener-Hollomon model was used to confirm the in-process exfoliation of the agglomerated graphene nanoparticle feedstock into high electrical conductivity graphene-like flakes during extrusion. They may have provided high-velocity carrier pathways leading to the enhanced electrical performance of the alloy. Transmission electron microscopy at aluminum-graphene interfaces ensures the preclusion of detrimental carbide formation during composite synthesis while confirming the structure graphene-like flakes. The in-process exfoliation provides an economically viable technique to produce bulk scale graphinated aluminum composites for advanced application and can be applied more generally to other alloy systems.

36 MATERIALS SCIENCE↗

Kinetics of photogenerated carbon dangling bonds in organic photovoltaic thin Films: An EPR study

Here, we report an investigation of the early kinetics of photogenerated carbon dangling bond (CDB) formation and annealing in organic photovoltaic bulk heterojunction (BHJ) thin film blends under oxygen- and moisture-free conditions, using X-band electron paramagnetic resonance (EPR) spectroscopy. The study focuses on donor:acceptor BHJ blends of PCE12:PCBM and PCE12:ITIC films, where PCE12 is PBDB-T. The time evolution of CDBs in such drop-cast BHJ films irradiated at 300 nm is monitored. The early kinetics of CDB formation, critical for understanding OPV degradation mechanisms, is studied. Theoretical analysis of the defect growth mechanism suggests a monomolecular defect creation model where the defect count follows a power-law t β with irradiation time t, where β ∼ 0.55–0.58, in excellent agreement with the theoretically expected value of β = 1/2. This model is compatible with CDB formation by the holes in donor sites adjacent to acceptors, likely assisted by energy released from quenching of nearby excitons by the holes, elucidating the physical mechanism underlying CDB formation. This is significant for designing improved materials, which mitigate defect creation, and consequently advancing the development of stable OPV systems.

42 ENGINEERING↗

A non-intrusive framework using acoustic signals and deep learning for boiling diagnostics in visual-limited environments

Accurate monitoring of boiling heat transfer is critical for safeguarding high-power systems operating in environments where conventional optical diagnostics are hindered by radiation fields or restricted visual accessibility. This study presents a non-intrusive framework that integrates hydroacoustic sensing with deep learning to infer near-wall boiling characteristics and enable predictive thermal assessment without visual access. In a prototypical subcooled flow-boiling facility representative of the Isotope Production Facility (IPF) at Los Alamos, hydrophones capture boiling-induced acoustic emissions that are transformed into background-removed Short-Time Fourier Transform (STFT) spectrograms. A convolutional neural network (CNN) then regresses heat flux, wall superheat, and key bubble parameters directly from these spectrograms. The CNN achieved predictive accuracy under nominal conditions and demonstrated robustness and generalization under acoustic noise for Signal-to-Noise Ratios (SNRs) down to approximately 0 dB. When integrated into an ANSYS CFX wall-boiling model, the acoustically inferred parameters reproduced boiling curve and critical heat flux (CHF) values consistent with image-based benchmarks. Furthermore, the model retained reliable performance under moderate variations in bulk temperature, flow rate, and hydrophone placement, confirming its generalizability across practical boundary conditions. These results demonstrate the feasibility of hydroacoustic-based deep learning as a viable path toward real-time, radiation-tolerant boiling diagnostics and predictive thermal safety assessment in inaccessible systems such as the IPF.

42 ENGINEERING↗

Over 31% efficient indoor organic photovoltaics enabled by simultaneously reduced trap-assisted recombination and non-radiative recombination voltage loss

Indoor organic photovoltaics (OPVs) have shown great potential application in driving low-energy-consumption electronics for the Internet of Things. There is still great room for further improving the power conversion efficiency (PCE) of indoor OPVs, considering that the desired morphology of the active layer to reduce trap-assisted recombination and voltage losses and thus simultaneously enhance the fill factor (FF) and open-circuit voltage for efficient indoor OPVs remains obscure. Herein, by optimizing the bulk and interface morphology via a layer-by-layer (LBL) processing strategy, low leakage current and low non-radiative recombination loss can be synergistically achieved in PM6:Y6-O based devices. Detailed characterizations reveal the stronger crystallinity, purer domains and ideal interfacial contacts in the LBL devices compared to their bulk-heterojunction (BHJ) counterparts. The optimized morphology yields a reduced voltage loss and an impressive FF of 81.5%, and thus contributes to a high PCE of 31.2% under a 1000 lux light-emitting diode (LED) illumination in the LBL devices, which is the best reported efficiency for indoor OPVs. Additionally, this LBL strategy exhibits great universality in promoting the performance of indoor OPVs, as exemplified by three other non-fullerene acceptor systems. Finally, this work provides guidelines for morphology optimization and synergistically promotes the fast development of efficient indoor OPVs.

36 MATERIALS SCIENCE↗

A Review of Behind-the-Meter Solar Generation Modeling and Forecasting

Solar photovoltaic systems largely integrated within the distribution grid are operated 'behind-the-meter' and power generation cannot be directly monitored by most utilities. The increasing penetration of behind-the-meter solar photovoltaic systems can deter efficient network and market operations due to variability and uncertainty in net load, which is exacerbated by limited visibility and the difficulty in analyzing the hosting capacity. Risk introduced by behind-the-meter solar contributions may hinder reliable and secure grid operations due to biased system monitoring and forecasts. Accurate behind-the-meter estimations, together with capacity and specification forecasts, thus play a key role in balancing supply and demand and this article reviews the pertinent literature, identifying key characteristics and predictive methods for efficient behind-the-meter solar photovoltaic generation. Forecasting is central to methods herein. The fundamental characteristics of behind-the-meter solar forecasting, including which methods are applicable for scenario-driven use cases, are driven by the metrics most useful for system-wide performance evaluation. To this aim, the literature is reviewed with a focus on forecasting applications for aggregate, regional behind-the-meter generation useful to bulk system and utility operations. As distinguished from net load forecasting, subtleties in these coincident tasks are explored before concluding with recommendations for current practice and future implementations.

behind-the-meter↗

Dominant end-tunneling effect in two distinct Luttinger liquids coexisting in one quantum wire

Luttinger liquids occupy a notable place in physics as one of the most understood classes of quantum many-body systems. The experimental mission of measuring its main prediction, power laws in observable quantities, has already produced a body of exponents in different semiconductor and metallic structures. Here, we combine tunneling spectroscopy with density-dependent transport measurements in the same quantum wires over more than two orders of magnitude in temperature to very low electron temperatures down to ∼40 mK. This reveals that, when the second 1D subband becomes populated, the temperature dependence splits into two ranges with different exponents in the power-law dependence of the conductance, both dominated by the finite-size effect of the end-tunneling process. This result demonstrates the importance of measuring the Luttinger parameters as well as the number of modes independently through spectroscopy in addition to the transport exponent in the characterization of Luttinger liquids. This opens a pathway to unambiguous interpretation of the exponents observed in quantum wires.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Magnetic structure determination of multiple phases in the multiferroic candidate GdCrO 3

Due to their potential applications in low-power consumption and/or multistate memory devices, multiferroic materials have attracted a lot of attention in the condensed matter community. As part of the effort to identify new multiferroic compounds, perovskite-based GdCrO 3 was studied in both bulk and thin film samples. A strong enhancement of the capacitance in a field suggested ferroelectric behaviour but significant leakage and no well developed P–E hysteresis loops were observed. Measurements clearly indicate the existence of a polar phase but only below 2 K (likely connected to Gd ordering). Here the determination of the magnetic structure through neutron diffraction collected on an isotopic 160 GdCrO 3 sample at the WISH diffractometer at ISIS is reported. The presence of three successive magnetic phases as a function of temperature (commensurate, spin re-orientation and incommensurate phases once the Gd order), previously only seen by magnetization, is confirmed. Using the most recent guidelines for reporting the determined structures, we highlight the benefits of using such nomenclature for discussing physical properties and consider possible mechanisms and couplings that led this seemingly rather isotropic system to display the complex structures observed.

incommensurate magnetic structure↗

Safety of Mobile Hydrogen and Fuel Cell Technology Applications: An Investigation by the Hydrogen Safety Panel

Safe practices in the production, storage, distribution, and use of hydrogen are essential for the widespread acceptance of hydrogen and fuel cell technologies. A significant safety incident could damage public perception of hydrogen and fuel cells. Recent incidents involving multi-cylinder hydrogen transport vehicles in the United States have brought attention to the potential impacts of mobile hydrogen storage and transportation. Road transportation of bulk gaseous hydrogen presents unique hazards that can be very different from those for stationary equipment, and new equipment developers may have less experience and expertise than seasoned gas providers. In response to the aforementioned incidents, and in support of hydrogen and fuel cell activities in California specifically, the Hydrogen Safety Panel (HSP) has investigated the safety of mobile hydrogen and fuel cell applications (mobile auxiliary/emergency fuel cell power units, mobile fuelers, multi-cylinder transport vehicles, unmanned aircraft power supplies, and mobile hydrogen generators). The HSP examined the applications, requirements, and performance of mobile applications that are being used extensively outside of California to understand how safety considerations are applied. This report discusses the results of the HSP’s evaluation of hydrogen and fuel cell mobile applications along with recommendations to address relevant safety issues.

08 HYDROGEN↗

Discovery of Powerful Multivelocity Ultrafast Outflows in the Starburst Merger Galaxy IRAS 05189–2524 with XRISM

We observed the X-ray-bright ultraluminous infrared galaxy IRAS 05189−2524 with XRISM during its performance verification phase. The unprecedented energy resolution of the onboard X-ray microcalorimeter revealed complex spectral features at ∼7–9 keV, which can be interpreted as blueshifted Fe XXV/XXVI absorption lines with various velocity dispersions, originating from ultrafast outflow (UFO) components with multiple bulk velocities of ∼0.076c, ∼0.101c, and ∼0.143c. In addition, a broad Fe–K emission line was detected around ∼7 keV, forming a P Cygni profile together with the absorption lines. The onboard X-ray CCD camera revealed a 0.4–12 keV broadband spectrum characterized by a neutrally absorbed power-law continuum with a photon index of ∼2.3 and intrinsic flare-like variability on timescales of ∼10 ks, both of which are likely associated with near-Eddington accretion. We also found potential variability of the UFO parameters on a timescale of ∼140 ks. Using these properties, we propose new constraints on the outflow structure and suggest the presence of multiple outflowing regions on scales of about tens to 100 Schwarzschild radii, located within roughly 2000 Schwarzschild radii. Since both the estimated momentum and energy outflow rates of the UFOs exceed those of galactic molecular outflows, our results indicate that powerful, multivelocity UFOs are already well developed during a short-lived evolutionary phase following a major galaxy merger, characterized by intense starburst activity and likely preceding the quasar phase. This system is expected to evolve into a quasar, sustaining strong UFO activity and suppressing star formation in the host galaxy.

Astronomy and AstroPhysics↗

Nonlinear Architectures Can Alter the Dynamics of Polymer–Nanoparticle Composites

Polymer nanocomposites exhibit remarkable physical properties that are attractive for many applications. These systems have been so far investigated by using linear polymer chains; the role of polymer matrix architecture on local dynamics, bulk rheology and nanoparticle motion remains unexplored. Here, using quasielastic neutron scattering, bulk rheology and x-ray photon correlation spectroscopy, we investigated nanocomposites with spherical silica nanoparticles well dispersed in poly (ethylene oxide) matrices having different architectures (specifically linear, stars and hyperbranched). The results reveal that the mechanical reinforcement of the nanocomposites with the nonlinear polymers can be altered by orders of magnitude with respect to the conventional nanocomposite with the linear polymer. Additionally, the polymer compactness and inter-penetrability are found to play crucial roles in determining their bulk rheology. At microscopic level, average segmental dynamics is remarkably slowed down by the attractive NPs in the matrices of high degree of branching whereas no significant effect is observed in linear polymer matrix at the same NP loading. In addition, the nanoscale dynamics of particles in the compact nonlinear matrices exhibit strong decoupling from the bulk viscoelasticity, allowing their fast relaxation even at ≈ 30% by volume. These results provide an experimental evidence that macromolecular architecture is a powerful new tool for tuning the bulk rheological properties as well as the nanoscale dynamics of PNCs without the need for changing polymer molecular weight, nanoparticle size, shape, loading or dispersion state.

36 MATERIALS SCIENCE↗

Characterizing skyrmion flow phases with principal component analysis

Principal component analysis (PCA) is a powerful method that can identify patterns in large, complex data sets by constructing low-dimensional order parameters from higher-dimensional feature vectors. There are increasing efforts to use space-and-time-dependent PCA to detect transitions in nonequilibrium systems that are difficult to characterize with equilibrium methods. Here, we demonstrate that feature vectors incorporating the position and velocity information of driven skyrmions moving through random disorder permit PCA to resolve different types of disordered skyrmion motion as a function of driving force and the ratio of the Magnus force to the dissipation. Since the Magnus force creates gyroscopic motion and a finite Hall angle, skyrmions can exhibit a greater range of flow phases than what is observed in overdamped driven systems with quenched disorder. We show that in addition to identifying previously known skyrmion flow phases, PCA detects several additional phases, including different types of channel flow, moving fluids, and partially ordered states. Guided by the PCA analysis, we further characterize the disordered flow phases to elucidate the different microscopic dynamics and show that the changes in the PCA-derived order parameters can be connected to features in bulk transport measures, including the transverse and longitudinal velocity-force curves, differential conductivity, topological defect density, and changes in the skyrmion Hall angle as a function of drive. We discuss how asymmetric feature vectors can be used to improve the resolution of the PCA analysis, and how this technique can be extended to find disordered phases in other nonequilibrium systems with time-dependent dynamics.

36 MATERIALS SCIENCE↗

Ultrafast Laser Material Damage Simulation—A New Look at an Old Problem

The chirped pulse amplification technique has enabled the generation of pulses of a few femtosecond duration with peak powers multi-Tera and Peta–Watt in the near infrared. Its implementation to realize even shorter pulse duration, higher energy, and higher repetition rate laser systems relies on overcoming the limitations imposed by laser damage of critical components. In particular, the laser damage of coatings in the amplifiers and in post-compression optics have become a bottleneck. The robustness of optical coatings is typically evaluated numerically through steady-state simulations of electric field enhancement in multilayer stacks. However, this approach cannot capture crucial characteristics of femtosecond laser induced damage (LID), as it only considers the geometry of the multilayer stack and the optical properties of the materials composing the stack. This approach neglects that in the interaction of an ultrashort pulse and the materials there is plasma generation and associated material modifications. Here, we present a numerical approach to estimate the LID threshold of dielectric multilayer coatings based on strong field electronic dynamics. In this dynamic scheme, the electric field propagation, photoionization, impact ionization, and electron heating are incorporated through a finite-difference time-domain algorithm. We applied our method to simulate the LID threshold of bulk fused silica, and of multilayer dielectric mirrors and gratings. The results are then compared with experimental measurements. The salient aspects of our model, such as the implementation of the Keldysh photoionization model, the impact ionization model, the electron collision model for ‘low’-temperature, dense plasma, and the LID threshold criterion for few-cycle pulses are discussed.

36 MATERIALS SCIENCE↗

Carbon Utilization: Electrochemical Approach Using Novel Catalyst and System Integration

The environmental footprint from power generation can be mitigated by capturing emitted carbon dioxide (CO2) and converting it to value-added fuel sources. A multitude of different fuels can be produced from CO2 depending on the chemical reaction catalysts. Typically, these pathways can be developed electrochemically, or through hydrogenation. In recent years the electrochemical reduction of CO2 has grown exponentially, as it has shown potential to decrease atmospheric pollution and provide an additional means of on-demand electricity storage. Formic acid (FA) in particular has industrial applications such as in fuel cells or as a hydrogen storage medium, and requires a lower thermodynamic energy input than any other fuel produced for electrochemical CO2 reduction. However, product selectivity remains a challenge for conventional electrocatalysts, making FA production efficiencies above 50% difficult. To address the challenge of catalytic selectivity, UK CAER employs enzymatic catalysts to facilitate the FA production and minimize unwanted byproducts. Our process couples the catalyst with a charge mediator which is necessary to shuttle electrons, and an electrolyte pH buffer to prevent the catalyst from degrading. Presently, production efficiencies have approached 60% at a rate of over 10 mM FA/hour. System design considerations (flow rate, bulk volume) will also be discussed.

01 COAL, LIGNITE, AND PEAT↗

Influence of the Dielectric Constant on the Ionic Current Rectification of Bipolar Nanopores

In this paper, we investigate how the dielectric constant, ϵ, of an electrolyte solvent influences the current rectification characteristics of bipolar nanopores. It is well recognized that bipolar nanopores with two oppositely charged regions rectify current when exposed to an alternating electric potential difference. Here, we consider dilute electrolytes with NaCl only and with a mixture of NaCl and charged nanoparticles. These systems are studied using two levels of description, all-atom explicit water molecular dynamics (MD) simulations and coarse-grained implicit solvent MD simulations. The charge density and electric potential profiles and current-voltage relationship predicted by the implicit solvent simulations with ϵ = 11.3 show good agreement with the predictions from the explicit water simulations. Under nonequilibrium conditions, the predictions of the implicit solvent simulations with a dielectric constant closer to the one of bulk water are significantly different from the predictions obtained with the explicit water model. Further, these findings are closely aligned with experimental data on the dielectric constant of water when confined to nanometric spaces, which suggests that ϵ decreases significantly compared to its value in the bulk. Moreover, the largest electric current rectification is observed in systems containing nanoparticles when ϵ = 78.8. Using enhanced sampling, we have shown that this larger rectification arises from the presence of a significantly deeper minimum in the free energy of the system with a larger ϵ, and when a negative voltage bias is applied. Since implicit solvent models and mean-field continuum theories are often used to design Janus membranes based on bipolar nanopores, this work highlights the importance of properly accounting for the effects of confinement on the dielectric constant of the electrolyte solvent. The results presented here indicate that the dielectric constant in implicit solvent simulations may be used as an adjustable parameter to approximately account for the effects of nanometric confinement on aqueous electrolyte solvents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Comparative Analysis of Lithium-Ion Battery Chemistries for Cold-Climate Maritime Applications

Energy storage, primarily in the form of electrochemical batteries, is critical for enabling integration of marine energy (e.g., power from waves and currents) with end-use applications at sea due to the periodicity of the resources and requirement of consistent, smooth power delivery. Powering high-latitude coastal or ocean-based observing systems has been identified as a high value-proposition use case, exemplifying the concept of Powering the Blue Economy. An existing power system implementation for such a platform uses solar panels coupled to rechargeable lithium-ion batteries, augmented by a non-rechargeable backup bank used to power heaters in winter months. As wave energy is a potential resource for powering this and similar use cases and is strongest when solar power is most limited, it was hypothesized that integration of wave power would alleviate some of the challenges in cold climates related to energy storage. In this work, we investigate the use case scenario in simulation and perform a comparative test of commercially-available lithium-ion battery chemistry formulations to determine the most appropriate choice for the application. The experiment compared the most commonly-used lithium-based battery types (NCM, NCA, and LFP) in laboratory conditions emulating a battery enclosure thermally coupled to freezing seawater using an industrial battery performance tester in PNNL's arctic simulation lab. Battery strings were repeatedly cycled (i.e., charged, discharged, rested) and their usable capacity was measured. Both NCM and NCA strings exhibited degradation upon cycling, while the LFP string maintained stable operation through over 700 complete cycles. Though lower in baseline capacity, LFP are recommended for this and similar low-temperature applications with access to high levels of bulk charging current (e.g., from high-energy wave events) and their use may reduce the cost and complexity of battery conditioning and protection apparatus.

16 TIDAL AND WAVE POWER↗

Density functionals combined with van der Waals corrections for graphene adsorbed on layered materials

Standard density functionals like Perdew-Burke-Ernzerhof (PBE) or Strongly Constrained and Appropriately Normed (SCAN) need a correction to account for long-range van der Waals (vdW) interaction. The damped Zaremba-Kohn model (dZK) starts from a formula for the vdW interaction of a distant atom with a solid surface, both with known dielectric properties, damps this formula at short range, and then treats an adsorbed molecule or atomic layer as a collection of renormalized atoms. Here, we extend this model to graphene adsorbed on semiconducting layered materials [bulk graphite and hBN, and multilayer transition metal dichalcogenides (TMD)] by including the C 4 asymptotic term and multiple electrostatic image effects due to the two surfaces of the substrate slabs in the vdW calculations. The resulting SCAN-vdW-dZK and PBE-vdW-dZK give approximately the same results for the systems considered here, in agreement with available reference values. The predicted binding energies are roughly 25% lower than those from SCAN+rVV10 (revised Vydrov and Van Voorhis 2010), and ~15% lower than those from PBE+rVV10. Since SCAN+rVV10 usually overbinds, the predicted binding energies by SCAN-vdW-dZK and PBE-vdW-dZK are expected to be closer to the true values. The predicted equilibrium binding distances from SCAN-vdW-dZK and PBE-vdW-dZK are slightly larger (~ 0.1 Å) than those from SCAN+rVV10, and close to those from SCAN. The binding energy depends upon the number of substrate layers more strongly in vdW-dZK than in rVV10. The C 4 -term contributions can be 40% of the total vdW interactions, and the C 5 term contributes about 10%. The effects of images and the back surfaces of slabs can contribute about 4–10%. The vdW interaction energy power laws from the vdW-dZK model for graphene adsorbed on multilayer MoS 2 show slowly varying decay to the pairwise exponent –4 with increasing separation $\textit{D}$, very similar to those obtained from the random-phase approximation and renormalization group approaches by Ambrosetti et al. Both the PBE-vdW-dZK and SCAN-vdW-dZK give a greater increase in interlayer binding energy when the TMD substrate changes from monolayer to four-layer for the graphene/TMD adsorption systems. This is consistent with the relevant electron-energy-loss spectroscopy experimental results showing increased dielectric response from the substrate with increasing substrate layer number.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗