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At least 1,153 records · Page 64

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DOE OSTI2023

Effect of an oxide layer on high velocity impact of tantalum particles characterized using molecular dynamics

Micro-cold spray, also commonly referred to as the aerosol deposition method or vacuum kinetic spraying, is a process for depositing nanostructured films of metals and ceramics by impacting solid nanoparticles at high velocity onto a substrate at room temperature and at low pressures. Tantalum films deposited by micro-cold spray are desirable because tantalum is non-reactive to certain molten metals and can therefore serve as a non-reactive barrier coating. However, unlike most other metals deposited by micro-cold spray, tantalum quickly forms an oxide layer when exposed to air. In the deposition of films using traditional cold spray with much larger particles, native oxides must fracture for particle–substrate bonding to occur. Furthermore, the fraction of the particle that is oxidized in micro-cold spray and the strain rates experienced by the particles upon impact are both much larger than in cold spray, suggesting that the role of the oxide on film deposition may be distinct. The effect of this oxide layer on particle deformation and adherence to a substrate under high strain rates is studied using molecular dynamics simulations. The effect of oxide layer thickness, particle diameter, and impact velocity are examined.

42 ENGINEERING↗

DOE OSTI2022

Development of machine learning framework for interface force closures based on bubble tracking data

Interfacial force closures in the two-fluid model play a critical role for the predictive capabilities of void fraction distribution. However, the practices of interfacial force modeling have long been challenged by the inherent physical complexity of the two-phase flows. The rapidly expanding computational capabilities in the recent years have made high-fidelity data from the interface-captured direct numerical simulation become more available, and hence potential for data-driven interfacial force modeling has prevailed. In this work, we established a data-driven modeling framework integrated to the HZDR multiphase Eulerian-Eulerian framework for computational fluid dynamics simulations. The data-driven framework is verified in a benchmark problem, where a feedforward neural network managed to capture the non-linear mapping between bubble Reynolds number and drag coefficient and reproduce the void distribution resulting from the baseline model in the test case. The second focus is on utilizing the bubble tracking data set to form a closure for the bubble drag in the turbulent bubbly flow, in which the drag coefficient is set to be correlated with the bubble Reynolds number and the Eötvös number. Pseudo-steady state filtering in the Frenet Frame was carried out to obtain the drag coefficient from the turbulent bubbly flow data. The performance of the data-driven drag model is also examined through a case study, where improvement of model’s prediction near-wall is regarded necessary. In conclusion, discussion and further plans of investigation are provided.

42 ENGINEERING↗

DOE OSTI2020

Interference of electrical double layers: Confinement effects on structure, dynamics, and screening of ionic liquids

Ionic liquids are widely used as electrolytes in electronic devices in which they are subject to nanoconfinement within nanopores or nanofilms. Because the intrinsic width of an electrical double layer is on the order of several nanometers, nanoconfinement is expected to fundamentally alter the double layer properties. Furthermore, in confined systems, a large portion of the ions are interfacial, e.g., at the electrode interface, leading to significant deviations of electrostatic screening and ion dynamics as compared to bulk properties. In this article, we systematically investigate the interference between electrical double layers for nanoconfined ionic liquids and the resulting influence on the structure, dynamics, and screening behavior. We perform molecular dynamics simulations for the ionic liquids [BMIm + ][BF$^-_4$] and [BMIm + ][PF$^-_6$] confined between two flat electrodes at systematic separation distances between 1.5 nm and 4.5 nm for both conducting and insulating boundary conditions. We find that while ion dynamics is expectedly slower than in the bulk (by ~2 orders of magnitude), there is an unexpected non-linear trend with the confinement length that leads to a local maximum in dynamic rates at ~3.5–4.5 nm confinement. We show that this nonlinear trend is due to the ion correlation that arises from the interference between opposite double layers. We further evaluate confinement effects on the ion structure and capacitance and investigate the influence of electronic polarization of the ionic liquid on the resulting properties. This systematic evaluation of the connection between electrostatic screening and structure and dynamics of ionic liquids in confined systems is important for the fundamental understanding of electrochemical supercapacitors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Microscopic insights into the solvation of polyethylene glycol chains in water: A machine learning potential approach

Polyethylene glycol (PEG) is a structurally simple, nontoxic, and water-soluble polymer widely utilized in medical and pharmaceutical applications. Notably, when a PEG chain is immersed in water, the surrounding water molecules play a key role in driving conformational changes of this macromolecule. In this study, we explore the solvation behavior of PEG under mechanical strain using molecular dynamics simulations, with an interatomic potential obtained from machine learning. Our focus is on the transition from the favored coil-like conformation to an extended one under external force. Through analyses of radial distribution functions, hydrogen bonding, and solvation dynamics, we uncover how mechanical stretching influences the local hydration environment. Furthermore, we disentangle the enthalpic and entropic contributions to the conformational stability of PEG in water. Surprisingly, our neural network potential model identifies dewetting of PEG C-atoms, and not water H-bonding with PEG O-atoms, as the main enthalpic driving force for the coiling of PEG in water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Comment on “Brownian motion of droplets induced by thermal noise”

We simulate phase separated fluids using the Cahn-Hillard fluctuating hydrodynamic (CH-FHD) model and measure the statistical properties of capillary waves generated by thermal fluctuations. Our measurements are in good agreement with stochastic lubrication theory and molecular dynamics simulations but differ significantly from recent CH-FHD results by Zhang et al. [Phys. Rev. E 109, 024208 (2024)2470-004510.1103/PhysRevE.109.024208]. Specifically, we find that capillary wave statistics at thermodynamic equilibrium are independent of transport properties, namely viscosity and species diffusion.

Bell, J B↗

DOE OSTI2020

Experimental and Theoretical Studies of Ultrafast Vibrational Energy Transfer Dynamics in Energetic Materials

Energy transfer through anharmonically-coupled vibrations influences the earliest chemical steps in shockwave-induced detonation in energetic materials. A mechanistic description of vibrational energy transfer is therefore necessary to develop predictive models of energetic material behavior. We performed transient broadband infrared spectroscopy on hundreds of femtoseconds to hundreds of picosecond timescales as well as density functional theory and molecular dynamics simulations to investigate the evolution of vibrational energy distribution in thin film samples of pentaerythritol tetranitrate (PETN) , 1,3,5 - trinitroperhydro - 1,3,5 - triazine (RDX) , and 2,4,6 - triamino 1,3,5 - trinitrobenzene (TATB). Experimental results show dynamics on multiple timescales, providing strong evidence for coupled vibrations in these systems, as well as material-dependent evolution on tens to hundreds of picosecond timescales. Theoretical results also reveal pathways and distinct timescales for energy transfer through coupled vibrations in the three investigated materials, providing further insight into the mechanistic underpinnings of energy transfer dynamics in energetic material sensitivity.

36 MATERIALS SCIENCE↗

DOE OSTI2021

EZFF: Python library for multi-objective parameterization and uncertainty quantification of interatomic forcefields for molecular dynamics

Parameterization of interatomic forcefields is a necessary first step in performing molecular dynamics simulations. This is a non-trivial global optimization problem involving quantification of multiple empirical variables against one or more properties. We present EZFF, a lightweight Python library for parameterization of several types of interatomic forcefields implemented in several molecular dynamics engines against multiple objectives using genetic-algorithm-based global optimization methods. The EZFF scheme provides unique functionality such as the parameterization of hybrid forcefields composed of multiple forcefield interactions as well as built-in quantification of uncertainty in forcefield parameters and can be easily extended to other forcefield functional forms as well as MD engines.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Emergent electric field induced by dissipative sliding dynamics of domain walls in a Weyl magnet

The dynamic motion of topological defects in magnets induces an emergent electric field, as exemplified by the continuous flow of skyrmion vortices. However, the electrodynamics underlying this emergent field remains poorly understood. In this context, magnetic domain walls—one-dimensional topological defects with two collective modes, sliding and spin-tilt—offer a promising platform for exploration. Here we demonstrate that the dissipative motion of domain walls under oscillatory current excitation generates an emergent electric field. We image domain patterns and quantify the domain-wall length under applied magnetic fields in mesoscopic devices based on the magnetic Weyl semimetal NdAlSi. These devices exhibit exceptionally strong domain-wall scattering and a pronounced emergent electric field, as observed in the imaginary component of the complex impedance. Spin dynamics simulations reveal that domain-wall sliding dominates over spin-tilting, in which the phase delay of the domain-wall motion with respect to the driving force impacts the emergent electric field. Our findings establish domain-wall dynamics as a platform for studying emergent electromagnetic fields and motivate further investigations of the coupled motion of magnetic solitons and conduction electrons.

Yamada, Rinsuke [The University of Tokyo, Japan]↗

DOE OSTI2024

Probing the state of hydrogen in δ − AlOOH at mantle conditions with machine learning potential

Hydrous and nominally anhydrous minerals are a fundamental class of solids of enormous significance to geophysics. They are the water carriers in the deep geological water cycle and impact structural, elastic, plastic, and thermodynamic properties and phase relations in Earth's forming aggregates (rocks). They play a critical role in the geochemical and geophysical processes that shape the planet. Their complexity has prevented predictive calculations of their properties, but progress in materials simulations ushered by machine-learning potentials is transforming this state of affairs. Here, we adopt a hybrid approach that combines deep learning potentials (DPs) with the strongly constrained and appropriately normed meta-generalized gradient approximation functional to simulate a prototypical hydrous system. We illustrate the success of this approach to simulate δ − AlOOH ( δ ) , a phase capable of transporting water down to near the core-mantle boundary of the Earth ( ∼ 2900 km depth and ∼ 135 GPa ) in subducting slabs. A high-throughput sampling of phase space using molecular dynamics simulations with DPs sheds light on the hydrogen-bond behavior and proton diffusion at geophysical conditions. These simulations provide a pathway for a deeper understanding of these crucial components that shape Earth's internal state. Published by the American Physical Society 2024

Luo, Chenxing (ORCID:0000000341166851)↗

DOE OSTI2021

Sierra/SolidMechanics for Target Pulse Analysis

Sierra is a Multiphysics engineering simulation software suite developed and maintained by Sandia National Laboratories. Created for nuclear weapon needs, it is available to national laboratories with a foreign national restriction. The STS Target Systems analysis team is interested in using Sierra to perform explicit dynamics simulations of the tantalum clad tungsten target blocks as a response to sudden temperature changes induced by proton beam pulses. The capability already exists with Abaqus|Explicit, however, there are time and cost limitations due to licensing. The following document serves as a “quick-start” guide to the successful setup, simulation, and post-processing of a target model in Sierra on the OZ3 computing cluster at the Spallation Neutron Source.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Toward predictive permeabilities: Experimental measurements and multiscale simulation of methanol transport in Nafion

A polymer membrane's permeability to solutes determines its suitability for various applications: a permeability value is essential for predicting performance in diverse contexts. Using aqueous methanol permeation through Nafion as an example, we describe a methodology for determining membrane permeability that accounts for boundary layer effects and the possibility of swelling. For the materials and apparatus used herein, analysis of a permeance measurement and computational fluid dynamics simulations show that the mass transfer boundary layer is on the order of ones to tens of microns. Additionally, the data are used to develop and validate a multiscale model describing solute permeation through a hydrated membrane as a series of physical mechanistic steps: reversible adsorption from solution at the membrane interface, diffusion driven by a concentration gradient within the membrane, and reversible desorption into solution at the opposite membrane interface. The validated model is used to predict methanol transport across a solar-driven CO 2 reduction device and to assess the impact of polymer changes on the measured value. The approach of combining experimental data, computational fluid dynamics, and the mechanistic multiscale model is expected to provide more accurate analysis of membrane permeation data in cases with polymer swelling or unusual device geometries, among others.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Photochemical Au(I)–Au(I) Bond Formation: A Battle between Intersystem Crossing and Internal Conversion

The transition metal complex Au(CN) 2 – has provided experimental evidence of photoinduced bond formation between Au(I) atoms in solution. However, the underlying photochemical driving force for this bond formation reaction remains unclear. In this study, we investigate the ultrafast Au–Au bonding process in the [Au(CN) 2 ] 2 2– dimer using nonadiabatic dynamics simulations that incorporate intersystem crossing and internal conversion pathways. Reaction pathways and transitions among photochemically accessible singlet and triplet excited states are analyzed. Computational results indicate that intersystem crossing is the primary driving force in the early stages of ultrafast photochemical dynamics, while internal conversion among triplet states plays a critical role after the system stabilizes in a higher-lying triplet state. Furthermore, this work provides a mechanistic perspective on modulating photochemical reactions by tuning the relative strengths of spin–orbit coupling and nonadiabatic coupling.

Computational chemistry↗

DOE OSTI2023

The impact of stacking and phonon environment on energy transfer in organic chromophores: computational insights

Energy transfer in organic materials is extensively studied due to many applications in optoelectronics. The electronic and vibrational relaxations within molecular assemblies can be influenced by stacking arrangements or additions of a backbone that unites them. Here, we present the computational study of the photoexcitation dynamics of a perylene diimide monomer, and face-to-face stacked dimer and trimer. By using non-Energy transfer in organic materials is extensively studied due to many applications in optoelectronics. The electronic and vibrational relaxations within molecular assemblies can be influenced by stacking arrangements or additions of a backbone that unites them. In this work, we present the computational study of the photoexcitation dynamics of a perylene diimide monomer, and face-to-face stacked dimer and trimer. By using non-adiabatic excited-state molecular dynamics simulations, we show that the non-radiative relaxation is accelerated with the number of stacked molecules. This effect is explained by differences in the energy splitting between states that impacts their corresponding nonadiabatic couplings. Additionally, our analysis of the vibronic dynamics reveals that the passage through the different conical intersections that participate in the relaxation of the stacked systems, activate a positive feedback mechanism. This effect involves a narrow set of vibrational normal modes that accelerate the process by increasing the efficiency of its vibronic dynamics. In contrast, an addition of a biologically inspired backbone slows down the relaxation rate due to its participation in the vibronic dynamics of the molecular stacking arrangements. Our results suggest the stacking arrangements and common backbones as strategies to modulate the efficiency of electronic and vibrational relaxation of diimide-based systems and other molecular aggregates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Fingerprinting Brownian Motions of Polymers under Flow

Here, we present a quantitative approach to the self-dynamics of polymers under steady flow by employing a set of complementary reference frames and extending the spherical harmonic expansion technique to dynamic density correlations. Application of this method to nonequilibrium molecular dynamics simulations of polymer melts reveals a number of universal features. For both unentangled and entangled melts, the center-of-mass motions in the flow frame are described by superdiffusive, anisotropic Gaussian distributions, whereas the isotropic component of monomer self-dynamics in the center-of-mass frame is strongly suppressed. Spatial correlation analysis shows that the heterogeneity of monomer self-dynamics increases significantly under flow.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Simulation insights into wetting properties of hydrogen-brine-clay for hydrogen geo-storage

Hydrogen geo-storage is attracting substantial interdisciplinary interest as a cost-effective and sustainable option for medium- and long-term storage. Hydrogen can be stored underground in diverse formations, including aquifers, salt caverns, and depleted oil and gas reservoirs. The wetting dynamics of the hydrogen-brine-rock system are critical for assessing both structural and residual storage capacities, and ensuring containment safety. Through molecular dynamics simulations, we explore how varying concentrations of cushion gases (CO 2 or CH 4 ) influence the wetting properties of hydrogen-brine-clay systems under geological conditions (15 MPa and 333 K). We employed models of talc and the hydroxylated basal face of kaolinite (kaoOH) as clay substrates. Our findings reveal that the effect of cushion gases on hydrogen-brine-clay wettability is strongly dependent on the clay-brine interactions. Notably, CO 2 and CH 4 reduce the water wettability of talc in hydrogen-brine-talc systems, while exerting no influence on the wettability of hydrogen-brine-kaoOH systems. Detailed analysis of free energy of cavity formation near clay surfaces, clay-brine interfacial tensions, and the Willard-Chandler surface for gas-brine interfaces elucidate the molecular mechanisms underlying wettability changes. Our simulations identify empirical correlations between wetting properties and the average free energy required to perturb a flat interface when clay-brine interactions are less dominant. Here, our thorough thermodynamic analysis of rock-fluid and fluid-fluid interactions, aligning with key experimental observations, underscores the utility of simulated interfacial properties in refining contact angle measurements and predicting experimentally relevant properties. These insights significantly enhance the assessment of gas geo-storage potential. Prospectively, the approaches and findings obtained from this study could form a basis for more advanced multiscale simulations that consider a range of geological and operational variables, potentially guiding the development and improvement of geo-storage systems in general, with a particular focus on hydrogen storage.

25 ENERGY STORAGE↗

DOE OSTI2019

Predicting cost-effective carbon fiber precursors: Unraveling the functionalities of oxygen and nitrogen-containing groups during carbonization from ReaxFF simulations

Blends of polyacrylonitrile (PAN) and poly(p-phenylene-2,6-benzobisoxazole) (PBO) as precursors may offer an opportunity to reduce the cost of carbon fiber (CF) production. The all-carbon ring formations and volatile gas production during the heating and carbonization for 9 PAN/PBO blend precursors with varying mixing ratios are studied via the ReaxFF reactive molecular dynamics simulations. Evolutions of oxygen-containing (O-containing) and nitrogen-containing (N-containing) groups are detailed, in order to reveal the reaction mechanisms of the O and N-based CF precursors. Particularly, the O-containing groups are identified to be more efficient for initiating the carbonization, whereas N-containing groups are far longer retained in the graphitic materials and play a key role in capturing and converting carbon radical species into the graphitic networks. Additionally, the PAN/PBO blend precursor with a mole ratio of 1:1 is compared with the pre-oxidized PAN, PAN, and PBO. As a result, it is found that the PAN/PBO blends could be a promising alternative for the cost-effective PAN-based CF precursors, since they can decrease the cost of the CF production by means of: (a) eliminating the pre-oxidation process, (b) having considerable all-carbon ring formations within a short period, and (c) having a relatively fast conversion rate, reaching 95% 6-membered carbon ring formation.

42 ENGINEERING↗

DOE OSTI2023

Shadow Molecular Dynamics and Atomic Cluster Expansions for Flexible Charge Models

Here, a shadow molecular dynamics scheme for flexible charge models is presented where the shadow Born–Oppenheimer potential is derived from a coarse-grained approximation of range-separated density functional theory. The interatomic potential, including the atomic electronegativities and the charge-independent short-range part of the potential and force terms, is modeled by the linear atomic cluster expansion (ACE), which provides a computationally efficient alternative to many machine learning methods. The shadow molecular dynamics scheme is based on extended Lagrangian (XL) Born–Oppenheimer molecular dynamics (BOMD). XL-BOMD provides stable dynamics while avoiding the costly computational overhead associated with solving an all-to-all system of equations, which normally is required to determine the relaxed electronic ground state prior to each force evaluation. To demonstrate the proposed shadow molecular dynamics scheme for flexible charge models using atomic cluster expansion, we emulate the dynamics generated from self-consistent charge density functional tight-binding (SCC-DFTB) theory using a second-order charge equilibration (QEq) model. The charge-independent potentials and electronegativities of the QEq model are trained for a supercell of uranium oxide (UO 2 ) and a molecular system of liquid water. The combined ACE+XL-QEq molecular dynamics simulations are stable over a wide range of temperatures both for the oxide and for the molecular systems and provide a precise sampling of the Born–Oppenheimer potential energy surfaces. Accurate ground Coulomb energies are produced by the ACE-based electronegativity model during an NVE simulation of UO 2 , predicted to be within 1 meV of those from SCC-DFTB on average during comparable simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Anomalous Interlayer Exciton Diffusion in WS 2 /WSe 2 Moiré Heterostructure

Stacking van der Waals crystals allows for the on-demand creation of a periodic potential landscape to tailor the transport of quasiparticle excitations. We investigate the diffusion of photoexcited electron-hole pairs, or excitons, at the interface of WS 2 /WSe 2 van der Waals heterostructure over a wide range of temperatures. We observe the appearance of distinct interlayer excitons for parallel and antiparallel stacking and track their diffusion through spatially and temporally resolved photoluminescence spectroscopy from 30 to 250 K. While the measured exciton diffusivity decreases with temperature, it surprisingly plateaus below 90 K. Our observations cannot be explained by classical models like hopping in the moiré potential. A combination of ab initio theory and molecular dynamics simulations suggests that low-energy phonons arising from the mismatched lattices of moiré heterostructures, also known as phasons, play a key role in describing and understanding this anomalous behavior of exciton diffusion. Our observations indicate that the moiré potential landscape is dynamic down to very low temperatures and that the phason modes can enable efficient transport of energy in the form of excitons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗