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At least 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Generating and Analyzing Program Call Graphs using Ontology

Call graph or caller-callee relationships have been used for various kinds of static program analysis, performance analysis and profiling, and for program safety or security analysis such as detecting anomalies of program execution or code injection attacks. However, different tools generate call graphs in different formats, which prevents efficient reuse of call graph results. In this paper, we present an approach of using ontology and resource description framework (RDF) to create knowledge graphs for specifying call graphs to facilitate the construction of full-fledged and complex call graphs of computer programs, realizing more interoperable and scalable program analyses than conventional approaches. We create a formal ontology-based specification of call graph information to capture concepts and properties of both static and dynamic call graphs so different tools can collaboratively contribute to more comprehensive analysis results. Our experiments show that ontology enables merging of call graphs generated from different tools and flexible queries using a standard query interface. Index Terms—Callgraph, ontology, knowl

Dorta, E.↗
DOE OSTI2020

Dual heterogeneous structures lead to ultrahigh strength and uniform ductility in a Co-Cr-Ni medium-entropy alloy

Alloys with ultra-high strength and sufficient ductility are highly desired for modern engineering applications but difficult to develop. Here we report that, by a careful controlling alloy composition, thermomechanical process, and microstructural feature, a Co-Cr-Ni-based medium-entropy alloy (MEA) with a dual heterogeneous structure of both matrix and precipitates can be designed to provide an ultra-high tensile strength of 2.2 GPa and uniform elongation of 13% at ambient temperature, properties that are much improved over their counterparts without the heterogeneous structure. Electron microscopy characterizations reveal that the dual heterogeneous structures are composed of a heterogeneous matrix with both coarse grains (10~30 μm) and ultra-fine grains (0.5~2 μm), together with heterogeneous L1 2 -structured nanoprecipitates ranging from several to hundreds of nanometers. The heterogeneous L1 2 nanoprecipitates are fully coherent with the matrix, minimizing the elastic misfit strain of interfaces, relieving the stress concentration during deformation, and playing an active role in enhanced ductility.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Opportunities in electrically tunable 2D materials beyond graphene: Recent progress and future outlook

The interest in two-dimensional and layered materials continues to expand, driven by the compelling properties of individual atomic layers that can be stacked and/or twisted into synthetic heterostructures. The plethora of electronic properties as well as the emergence of many different quasiparticles, including plasmons, polaritons, trions, and excitons with large, tunable binding energies that all can be controlled and modulated through electrical means, has given rise to many device applications. In addition, these materials exhibit both room-temperature spin and valley polarization, magnetism, superconductivity, piezoelectricity that are intricately dependent on the composition, crystal structure, stacking, twist angle, layer number, and phases of these materials. Initial results on graphene exfoliated from single bulk crystals motivated the development of wide-area, high purity synthesis and heterojunctions with atomically clean interfaces. Now by opening this design space to new synthetic two-dimensional materials “beyond graphene,” it is possible to explore uncharted opportunities in designing novel heterostructures for electrically tunable devices. To fully reveal the emerging functionalities and opportunities of these atomically thin materials in practical applications, this review highlights several representative and noteworthy research directions in the use of electrical means to tune these aforementioned physical and structural properties, with an emphasis on discussing major applications of beyond graphene 2D materials in tunable devices in recent years and an outlook of what is to come in the next decade.

Vincent, Tom (ORCID:0000000159749137)↗
DOE OSTI2023

Accelerating Manufacturing of Powder-Processed Strong, Lightweight and Thermally Stable Bulk Nanocrystalline Al Alloys via Engineered Interface States

The overarching goal of this program is to develop an integrated materials by design framework enabling a simple, scalable, and efficient manufacturing route for thermally stable nanocrystalline Al-based alloys with high specific strength over a range of service temperatures. The central scientific principle underpinning this program is the elucidation, and ultimately implementation in novel alloy design, of unique interfacial structures and chemistries driven by segregation in multi-component systems that give rise to unprecedented processability and properties. This program targeted nanocrystalline Al-based ternary alloys produced by mechanical alloying of powders followed by compaction and sintering with hot pressing, which are inherently scalable and inexpensive manufacturing routes, but when applied to nanocrystalline alloys are usually plagued by low density and/or poor retention of the intended nanostructures during processing. This program successfully demonstrated manufacturing of a bulk (>1 cm 3 ) nanocrystalline Al-based alloy with a combination of thermal stability, high temperature strength retention, and specific strength that exceeds the current-state-of-the-art of Al alloys. It is anticipated that the greatest technological impact will occur by demonstration of rapid and scalable manufacturing of bulk nanocrystalline Al alloys with exceptional thermal stability and mechanical performance, thus enabling increased energy efficiency in high performance power generation systems via: (i) replacement of existing components with lightweight Al-based alloys and (ii) increasing operating temperatures with property retention. The program focused on the development of a simple and efficient manufacturing route for thermally stable nanocrystalline Al-based alloys with high specific strength over a range of service temperatures. The program is expected to have direct impact on scalable and economic manufacturing of bulk nanocrystalline alloys. This program profited from the recent discovery by the project team of segregation-driven amorphous intergranular films in nanocrystalline metallic alloys that can be kinetically frozen-in at sub-solidus temperatures. These interfacial states (also known as amorphous complexions) comprise a large fraction of the total material in nanocrystalline alloys and are responsible for two beneficial characteristics that anchor the proposed work: (1) activated sintering leading to high density and (2) retained nanostructures leading to high strengths that approach a substantial fraction of the theoretical limit. More specifically, these engineered interfaces led to a three-fold benefit: (i) high-throughput materials processing with low energy budget and cost, (ii) exceptional thermal stability, and (iii) high specific strength at both room temperature and intermediate temperatures experienced during service.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Interfacial properties in energy storage systems studied by soft x-ray absorption spectroscopy and resonant inelastic x-ray scattering

Interfacial behaviors and properties play critical roles in determining key practical parameters of electrochemical energy storage systems, such as lithium-ion and sodium-ion batteries. Soft x-ray spectroscopy features shallow penetration depth and demonstrates inherent surface sensitivity to characterize the interfacial behavior with elemental and chemical sensitivities. Here, we present a brief survey of modern synchrotron-based soft x-ray spectroscopy of the interface in electrochemical energy storage systems. The technical focus includes core-level spectroscopy of conventional x-ray absorption spectroscopy and resonant inelastic x-ray scattering (RIXS). We show that while conventional techniques remain powerful for probing the chemical species on the surface, today’s material research studies have triggered much more demanding chemical sensitivity that could only be offered by advanced techniques such as RIXS. Another direction in the field is the rapid development of various in situ/operando characterizations of complex electrochemical systems. Notably, the solid-state battery systems provide unique advantages for future studies of both the surface/interface and the bulk properties under operando conditions. We conclude with perspectives on the bright future of studying electrochemical systems through these advanced soft x-ray spectroscopic techniques.

25 ENERGY STORAGE↗
DOE OSTI2023

Impact of hydrogen bonding pendant groups in polymer grafted nanoparticles on interlayer adhesion and mechanical properties in material extrusion printing

The addition of nanoparticles or copolymer grafted nanoparticles (CPGNPs) to polymeric matrices greatly improves thermomechanical properties of the resulting nanocomposite, but corresponding studies of nanocomposite systems created by 3D printing are few, especially in the realm of functional polymeric materials. Here we describe how silica nanoparticle-grafted, random copolymers of poly(methyl methacrylate-random-2-uriedo-[1H]-pyrimidinone methacrylate) (P(MMA-r-UPyMA) dramatically increases the mechanical properties of poly(methyl methacrylate) (PMMA) based nanocomposite specimens created by melt extrusion printing. Most notably, when these novel CPGNPs are combined with PMMA matrix chains via a solution-based process, printed specimens containing only 0.5 wt% additive show significant increases in Young’s modulus (90%), storage modulus (93%), tensile modulus (148%) and ultimate tensile strength (110%). These improvements are ascribed to strengthening of adhesion across interfaces due to multi-point hydrogen bonding between UPyMA groups, the reinforcement effect of the P(MMA-r-UPyMA)-grafted silica nanoparticles, as well as hydrogen bonding interactions and entanglements between graft and matrix chains. Imaging of fracture surfaces after tensile testing reveals that in comparison to nanocomposites created by simple mechanical mixing of solids, the solution-casting process improves the dispersion of nanoparticles and reduces the void spaces between printed roads. These studies demonstrate that introducing functionality into polymer grafts, such as hydrogen bonding interactions, and intimate mixing of polymer-modified nanomaterials can greatly improve interlayer adhesion and mechanical properties, thereby advancing this method of polymer additive manufacturing

36 MATERIALS SCIENCE↗
DOE OSTI2024

3D printed lignin/polymer composite with enhanced mechanical and anti-thermal-aging performance

Lignin is the most abundant natural aromatic polymer globally but is still underutilized as a renewable material, even with its versatile properties. One approach to using lignin is to incorporate it in polymer composites, but this application is often limited by the poor mechanical performance of the resultant composite due to the poor interfacial adhesion. Following the structure–property relationship, stronger interactions were designed to be enhanced by alternating the functional groups of lignin. Here, this study applied a demethylation method to hardwood lignin (Ori-Lig) to introduce more phenolic hydroxyl groups. Research studies with rheology behavior and molecular simulations demonstrated that an increased phenolic hydroxyl content could improve the adhesion between the modified lignin (OH-Lig) and the polymer matrix at the interface. The tensile performance of the samples from the fused depositional modeling (FDM) 3D printing technique was also improved due to the improved interfacial adhesion. Specifically, by adding 10 wt% of the modified lignin, the tensile strength of the 3D printed samples could reach 46.1 MPa (40.2 MPa of Polyamide 12, PA12), and Young’s Modulus could be improved to 1.73 GPa (1.48 GPa of PA12). OH-Lig also improved anti-aging performance so that the tensile strength of the OH-Lig composite after thermo-aging (100 h at 140 °C) remained ~48MPa. The enhanced mechanical performance with anti-aging properties indicated that the OH-Lig composite may replace PA12 to reduce the use of petrol-based materials. This work showed the method of purposefully designing and modifying lignin structures to fulfill the interaction requirements between lignin and polymer matrix. The as-prepared lignin could be used to prepare functional composites to achieve improved mechanical performance and targeted functions at the same time.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Gas-Phase Temperature Mapping of Evaporating Microdroplets

Evaporation is a ubiquitous and complex phenomenon of importance to many natural and industrial systems. Evaporation occurs when molecules near the free interface overcome intermolecular attractions with the bulk liquid. As molecules escape the liquid phase, heat is removed, causing evaporative cooling. The influence of evaporative cooling on inducing a temperature difference with the surrounding atmosphere as well as within the liquid is poorly understood. Here, we develop a technique to overcome past difficulties encountered during the study of heterogeneous droplet evaporation by coupling a piezo-driven droplet generation mechanism to a controlled micro-thermocouple to probe microdroplet evaporation. The technique allowed us to probe the gas-phase temperature distribution using a micro-thermocouple (50 μm) in the vicinity of the liquid–vapor interface with high spatial (±10 μm) and temporal (±100 ms) resolution. We experimentally map the temperature gradient formed surrounding sessile water droplets having varying curvature dictated by the apparent advancing contact angle (100° ≲ θ ≲ 165°). The experiments were carried out at temperatures below and above ambient for a range of fixed droplet radii (130 μm ≲ R ≲ 330 μm). Our results provide a primary validation of the centuries-old theoretical framework underpinning heterogeneous droplet evaporation mediated by the working fluid, substrate, and gas thermophysical properties, droplet apparent contact angle, and droplet size. We show that microscale droplets residing on low-thermal-conductivity substrates such as glass absorb up to 8× more heat from the surrounding gas compared to droplets residing on high-thermal-conductivity substrates such as copper. Finally, our work not only develops an experimental understanding of the heat transfer mechanisms governing droplet evaporation but also presents a powerful platform for the study and characterization of liquid–vapor transport at curved interfaces wetting and nonwetting advanced functional surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Single-Crystalline Ni-Rich LiNi x Mn y Co 1– x – y O 2 Cathode Materials: A Perspective

To drive electrical vehicles for long-range, the energy density of Li-ion batteries must be further enhanced, which requires high-energy cathode materials. Among them, Ni-rich LiNi x Mn y Co 1–x–y O 2 (x > 0.5, NMC) is one of the most promising candidates. However, traditional poly-crystal (PC) NMC materials, whose particles are secondary clusters consisting of many primary crystalline particles, are susceptible to pulverization along the inter grain/particle boundaries, resulting in poor cycle stability. Recently, single crystal (SC)-NMC cathodes are proposed as they are believed to have several merits such as high structural integrity, lower interface with electrolyte, and potentially better energy storage performance. Nevertheless, several queries, such as the merits of SC structure and the mechanism for their structure degradation, are still controversial and required to be addressed. Here, in this study, the synthesis parameters, properties, energy storage as well as safety of SC- and PC-NMC cathodes with various Ni contents are critically reviewed, for clarifying the merits and drawbacks of SC. Furthermore, the study focuses on the recent advances of insight mechanisms and strategies for stabilizing the structure/interface by doping, morphology engineering, surface coating, and composition tailoring. The remaining challenges, safety concerns, and perspectives to enhance the electrochemical performance of SC-NMC cathodes for electric vehicle application are followed.

25 ENERGY STORAGE↗
DOE OSTI2021

Evolution of the SARS-CoV -2 proteome in three dimensions (3D) during the first 6 months of the COVID -19 pandemic

Understanding the molecular evolution of the SARS-CoV-2 virus as it continues to spread in communities around the globe is important for mitigation and future pandemic preparedness. Three-dimensional structures of SARS-CoV-2 proteins and those of other coronavirusess archived in the Protein Data Bank were used to analyze viral proteome evolution during the first 6 months of the COVID-19 pandemic. Analyses of spatial locations, chemical properties, and structural and energetic impacts of the observed amino acid changes in >48 000 viral isolates revealed how each one of 29 viral proteins have undergone amino acid changes. Catalytic residues in active sites and binding residues in protein–protein interfaces showed modest, but significant, numbers of substitutions, highlighting the mutational robustness of the viral proteome. Energetics calculations showed that the impact of substitutions on the thermodynamic stability of the proteome follows a universal bi-Gaussian distribution. Here detailed results are presented for potential drug discovery targets and the four structural proteins that comprise the virion, highlighting substitutions with the potential to impact protein structure, enzyme activity, and protein–protein and protein–nucleic acid interfaces. Characterizing the evolution of the virus in three dimensions provides testable insights into viral protein function and should aid in structure-based drug discovery efforts as well as the prospective identification of amino acid substitutions with potential for drug resistance.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Nitrogen-doped graphene-wrapped Cu 2 S as a superior anode in sodium-ion batteries

Sodium-ion batteries (SIBs) have been attracting an ever-growing research interest, mainly ascribed to their cost-effectiveness. However, SIBs have been significantly hindered by lack of a suitable anode. Herein, an exceptional Cu 2 S-based composite anode is developed via a facile ball-milling method, in which Cu 2 S particles are wrapped by nitrogen-doped graphene sheets (Cu 2 S@NG). This Cu 2 S@NG composite anode enables extremely long cycling life, ultra-stable cyclability with high capacity, and excellent rate capability. The superior performance of the Cu 2 S@NG composite is owing to its intriguing core-shell structure and the exceptional properties of both the Cu 2 S and NG. In this study, it is found that the NG shell yields multiple merits in improving the performance of Cu 2 S: (i) mitigating the loss of active materials, (ii) constituting a stable interface, (iii) providing improved electrical conductivity and good ionic transfer, and (iv) enhancing mechanical integrity. Additionally, the vital effects of different voltage windows and a surface coating via atomic layer deposition on further enhancing performance are clarified. Significantly, the electrochemical mechanism of Cu 2 S during sodiation/desodiation is unveiled using advanced synchrotron-based in-situ X-ray diffraction and X-ray adsorption spectroscopy. This work represents a great advance in seeking high-performance anodes in SIBs.

25 ENERGY STORAGE↗
DOE OSTI2024

A high-order, localized-artificial-diffusivity method for Eulerian simulation of multi-material elastic-plastic deformation with strain hardening

A high-order method for Eulerian simulation of material undergoing large elastic–plastic deformation is developed. Thermodynamically consistent hyperelastic constitutive relations are assumed, facilitating the treatment of solids, liquids, and gases in a unified manner. Here, the method enables the simulation of multi-material interactions using a diffuse interface approach. Numerical capturing of material interfaces, shock waves, contact surfaces, and elastic-plastic strain discontinuities using high-order compact-difference schemes is assisted by Localized Artificial Diffusivity (LAD). In the new setting involving elastic–plastic deformation, the previously established terms for the artificial properties are verified to effectively regularize normal shocks. Additional LAD terms are introduced to the elastic and plastic kinematic equations to regularize shear shocks and other strain discontinuities, improving solution stability. Other important features of the method that improve robustness include the numerical treatment of compatibility terms in the kinematic equations, and the treatment of rotation. Particular emphasis is focused toward new advancements of the methods for plastic-deformation integration and the associated strain hardening of the material, including rate-dependent plasticity. The method is demonstrated on a variety of test problems, including 1-D impacts, a variant of the Shu-Osher problem, a Taylor impact, and a Richtmyer-Meshkov instability between two elastic–plastic solids with strain hardening.

42 ENGINEERING↗
DOE OSTI2024

Nonsolvating Fluoroaromatic Cosolvent Enabled Long-Term Cycling of High-Voltage Lithium-Ion Batteries with Organosulfur Electrolytes

Here, the structure–activity relationships of nonsolvating cosolvents for organosulfur-based electrolyte systems were revealed. The performance of nonsolvating dilutant fluorobenzene (FB) was compared to various fluorinated ether dilutants in high-voltage electrolytes containing a concentration of 1.2 M LiPF 6 dissolved in fluoroethylene carbonate (FEC), ethyl methyl sulfone (EMS), and the dilutant. In a high-voltage and high-loading LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811) full cell configuration, the organosulfur-based electrolyte containing FB dilutant enabled superior electrochemical performance compared to the electrolytes using other nonsolvating fluorinated ether formulations. Moreover, the FB-containing electrolyte exhibited the highest ionic conductivity and lowest viscosity among all organosulfur-based electrolytes containing nonsolvating dilutant. These improvements are attributed to the enhanced physical properties of electrolyte and lithium-ion mobility. Furthermore, by employing first-principles simulations, the observed suppression of side reactions at high voltage is linked to FB’s lower reactivity toward singlet dioxygen, which is likely produced at the NMC interface. Overall, FB is considered an excellent diluent that does not impede cell operation by mass decomposition at the cathode.

25 ENERGY STORAGE↗
DOE OSTI2024

Nanoscale Ion Transport Enhances Conductivity in Solid Polymer-Ceramic Lithium Electrolytes

The predictive design of flexible and solvent-free polymer electrolytes for solid-state batteries requires an understanding of the fundamental principles governing the ion transport. In this work, we establish a correlation among the composite structures, polymer segmental dynamics, and lithium ion (Li + ) transport in a ceramic-polymer composite. Elucidating this structure–property relationship will allow tailoring of the Li + conductivity by optimizing the macroscopic electrochemical stability of the electrolyte. The ion dissociation from the slow polymer segmental dynamics was found to be enhanced by controlling the morphology and functionality of the polymer/ceramic interface. The chemical structure of the Li + salt in the composite electrolyte was correlated with the size of the ionic cluster domains, the conductivity mechanism, and the electrochemical stability of the electrolyte. Polyethylene oxide (PEO) filled with lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) or lithium bis(fluorosulfonyl) imide (LiFSI) salts was used as a matrix. A garnet electrolyte, aluminum substituted lithium lanthanum zirconium oxide (Al-LLZO) with a planar geometry, was used for the ceramic nanoparticle moieties. Further, the dynamics of the strongly bound and highly mobile Li + were investigated using dielectric relaxation spectroscopy. The incorporation of the Al-LLZO platelets increased the number density of more mobile Li + . The structure of the nanoscale ion-agglomeration was investigated by small-angle X-ray scattering, while molecular dynamics (MD) simulation studies were conducted to obtain the fundamental mechanism of the decorrelation of the Li + in the LiTFSI and LiFSI salts from the long PEO chain.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Combinatorial Deposition of Ultrathick Ta-W-Au-Bi High-Entropy Alloys for Next-Generation Hohlraums by Direct-Current Magnetron Sputtering

Hohlraum temperature calculations with the model by J. H. Hammer and M. D. Rosen predict a higher X-ray drive from Ta-W-Au-Bi high-entropy alloys compared to pure Au and recently developed Ta 4 Au and Au-Bi hohlraums. Here, we study the microstructure and properties of 25-75−µm-thick Ta-W-Au-Bi alloy films deposited via combinatorial direct-current magnetron sputtering. All of the films have promising physical properties, including high electrical resistivity, that satisfy the requirements for magnetically assisted inertial confinement fusion experiments. While porosity tends to increase with increasing Bi content, we also found that films with Bi content > 44 at. % exhibited densification close to the substrate/film interface and formed a single-phase alloy. In conclusion, these findings provide a potential path forward for the development of Ta-W-Au-Bi alloys for next-generation hohlraum materials.

Magnetron sputtering↗
DOE OSTI2025

Deep potential molecular dynamics simulations of low-temperature plasma-surface interactions

Machine learning approaches to potential generation for molecular dynamics (MD) simulations of low-temperature plasma-surface interactions could greatly extend the range of chemical systems that can be modeled. Empirical potentials are difficult to generalize to complex combinations of multiple elements with interactions that might include covalent, ionic, and metallic bonds. This work demonstrates that a specific machine learning approach, Deep Potential Molecular Dynamics (DeepMD), can generate potentials that provide a good model of plasma etching in the Si-Cl-Ar system. Comparisons are made between MD results using DeepMD models and empirical potentials, as well as experimental measurements. Pure Si properties predicted by the DeepMD model are in reasonable agreement with experimental results. Simulations of Si bombardment by Ar + ions demonstrate the ability of the DeepMD method to predict sputtering yields as well as the depth of the amorphous-crystalline interface. Etch yields as a function of flux ratio and ion energy for simultaneous Cl 2 and Ar + impacts are in good agreement with previous simulation results and experiment. Predictions of etch yields and etch products during plasma-assisted atomic layer etching of Si-Cl 2 -Ar are shown to be in good agreement with MD predictions using empirical potentials and with experiment. Finally, good agreement was also seen with measurements for the spontaneous etching of Si by Cl atoms at 300 K. Further, the demonstration that DeepMD can reproduce results from MD simulations using empirical potentials is a necessary condition to future efforts to extend the method to a much wider range of systems for which empirical potentials may be difficult or impossible to obtain.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Direct Measurements of Dimethyl Sulfide Oxidation Chemistry: Uncovering the Primary Pathways from Gas Phase to Sulfate Aerosols

We report experimental measurements of dimethyl sulfide oxidation, focusing on a major chemical intermediate, hydroperoxymethyl thioformate (HPMTF). The (photo)chemistry and transport properties of HPMTF, which are critical to accurate modeling of tropospheric sulfur, are not known, partly because current analytical methods are not optimized for elusive chemical intermediates. We investigated dimethyl sulfide oxidation using a custom time-resolved photoionization mass spectrometer, interfaced with pulsed laser photolysis, continuous photolysis, and liquid droplet reactors. We detected and characterized HPMTF (along with other reaction intermediates), quantified its yield, and measured its formation rate coefficient. We also developed a clean, intense, online HPMTF source, suitable for further experimental investigations. Lastly, we measured the mass accommodation coefficient of HPMTF on water droplets – a critical quantity for modeling its atmospheric partitioning between the gas and condensed phases. The experimental platform we developed here enables the exploration of other critical elusive reaction intermediates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems

Molecular modeling and simulation are invaluable tools for nanoscience that predict mechanical, physicochemical, and thermodynamic properties of nanomaterials and provide molecular-level insight into underlying mechanisms. However, building nanomaterial-containing systems remains challenging due to the lack of reliable and integrated cyberinfrastructures. Here we present Nanomaterial Modeler in CHARMM-GUI, a web-based cyberinfrastructure that provides an automated process to generate various nanomaterial models, associated topologies, and configuration files to perform state-of- the-art molecular dynamics simulations using most simulation packages. The nanomaterial models are based on the interface force field, one of the most reliable force fields (FFs). The transferability of nanomaterial models among the simulation programs was assessed by single-point energy calculations, which yielded 0.01% relative absolute energy differences for various surface models and equilibrium nanoparticle shapes. Three widely used Lennard-Jones (LJ) cutoff methods are employed to evaluate the compatibility of nanomaterial models with respect to conventional biomolecular FFs: simple truncation at r = 12 Å (12 cutoff), force-based switching over 10 to 12 Å (10-12 fsw), and LJ particle mesh Ewald with no cutoff (LJPME). The FF parameters with these LJ cutoff methods are extensively validated by reproducing structural, interfacial, and mechanical properties. As a result, we find that the computed density and surface energies are in good agreement with reported experimental results, although the simulation results increase in the following order: 10-12 fsw <12 cutoff < LJPME. Nanomaterials in which LJ interactions are a major component show relatively higher deviations (up to 4% in density and 8% in surface energy differences) compared with the experiment. Nanomaterial Modeler's capability is also demonstrated by generating complex systems of nanomaterial-biomolecule and nanomaterial-polymer interfaces with a combination of existing CHARMM-GUI modules. We hope that Nanomaterial Modeler can be used to carry out innovative nanomaterial modeling and simulations to acquire insight into the structure, dynamics, and underlying mechanisms of complex nanomaterial-containing systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗