Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Building Automation Systems”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Automated Adversary-in-the-Loop Cyber-Physical Defense Planning

Security of cyber-physical systems (CPS) continues to pose new challenges due to the tight integration and operational complexity of the cyber and physical components. To address these challenges, this article presents a domain-aware, optimization-based approach to determine an effective defense strategy for CPS in an automated fashion—by emulating a strategic adversary in the loop that exploits system vulnerabilities, interconnection of the CPS, and the dynamics of the physical components. Our approach builds on an adversarial decision-making model based on a Markov Decision Process (MDP) that determines the optimal cyber (discrete) and physical (continuous) attack actions over a CPS attack graph. The defense planning problem is modeled as a non-zero-sum game between the adversary and defender. We use a model-free reinforcement learning method to solve the adversary’s problem as a function of the defense strategy. We then employ Bayesian optimization (BO) to find an approximate best-response for the defender to harden the network against the resulting adversary policy. This process is iterated multiple times to improve the strategy for both players. We demonstrate the effectiveness of our approach on a ransomware-inspired graph with a smart building system as the physical process. Numerical studies show that our method converges to a Nash equilibrium for various defender-specific costs of network hardening.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

The Transactive Energy Network Template Metamodel

While transactive energy, which is defined as an allocation of electricity based on dynamically discovered values or prices, has been extensively studied, its uptake and use has been slow. This report describes a tool, the transactive network template, which should hasten the creation and uptake of transactive energy networks. Some basic principles of transactive energy are familiar from existing wholesale electricity markets. Locational prices are calculated today for zones within bulk electric transmission systems. Locational prices differ while accounting for the locational costs of electricity generation and the losses and constraints incurred when electricity is transmitted from generators and distributed to consumers. A transactive energy network might include these transmission zones. However, current research strives to apply transactive energy also in electricity distribution circuits, buildings, and even for individual generating and consuming devices. At the same time, researchers explore how to apply transactive energy in real time during increasingly shorter time intervals. Automated computational agents become necessary as transactive energy becomes applied to smaller circuit zones and at faster dynamic timescales. A transactive energy network is an example of a multi-agent system. Each zone in the network is represented by its transactive agent, which makes decisions for and acts on behalf of a business entity that is responsible for and manages one of the circuit regions. A transactive energy network is also an example of a decentralized, distributed control system. Control decisions and responsibilities are distributed among the network’s transactive agents. The transactive agents are independent; that is, there typically is no centralized authority or oversight function. Instead, transactive agents exchange transactive signals and thereby negotiate the prices and quantities of electricity that they will exchange. Initially, the circuit regions and responsibilities of transactive agents appear to be very dissimilar. Each circuit region may comprise transmission, distribution, or building-level circuits. Each has a unique position and electrical connectivity within the transactive energy network. Each possesses unique assets that either generate or consume electricity, and these (e.g., renewable energy generator, diesel generator, aggregate utility load, building load, space conditioning, refrigerator, etc.) may further differ in their price flexibility and in their strategies for responding to dynamic electricity prices. Given such diversity, an implementer’s first inclination might be to start from scratch to define all these devices and to engineer their seemingly unique interactions. Given that each implementer’s perspective may be narrow within a transactive energy network, it is unlikely that uniquely engineered systems would interact well. This is where the transactive network template is applicable. The transactive network template is a metamodel that has been developed to guide implementers as they configure their own transactive agent within a network of such agents. The object-oriented design of the transactive network template provides basic code object types that may be used and extended by implementers to represent each of the assets in their circuit region. These objects further facilitate the transactive agent’s necessary computations, which are divided among responsibilities to schedule power usage, balance electric supply and demand, and coordinate the exchange of electricity with the other transactive agents. This report addresses the conceptual transactive network template design. Implementers are directed to more formal design documents and reference implementations. A Python™-based1 reference implementation of the transactive network template has been coded, and three implementations have been configured to represent a national laboratory and two university campuses. Version 2 of the transactive node template generalizes the market class and its methods to facilitate multiple, and more diverse market coordination mechanisms than were facilitated by and demonstrated using Version 1. Version 3 includes new Appendix B, which addresses the designs of methods that would make dynamic prices track approved electricity rates. In the future, the author wishes to make the transactive network template more generally applicable to networks that require more accurate power flow. Development of the transactive network template is jointly funded by the U.S. Department of Energy (DOE) Energy Efficiency and Renewable Energy and the DOE Office of Electricity. In late 2015, one of the first projects to be funded by the DOE Grid Laboratory Modernization Laboratory Consortium was the Clean Energy and Transactive Campus project, led by Pacific Northwest National Laboratory. DOE funds were matched by an investment by the Washington Department of Commerce through its Clean Energy Fund. The transactive network template was developed to guide the implementation of transactive energy networks within this project’s scope.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Creating a Simulation Platform for Research and Development of Advanced Control Methods

Advanced nuclear reactors are essential to meet the changing energy requirements throughout both the United States and the rest of world. In addition to other features, they are designed to enable deployment in remote locations and operate in a fully (or near-fully) autonomous manner, which will require a new control paradigm. To realize autonomously operating reactors, the U.S. Department of Energy’s Nuclear Energy Enabling Technologies Advanced Sensors and Instrumentation (NEET ASI) program conducts research and development into the enabling technologies and methods needed, including digital twins, machine learning, and risk modeling, in addition to various types of control methods. These technologies and methods are the key foundations needed to achieve fully autonomous systems. To develop and evaluate the technologies and methods necessary for achieving autonomous operations, it is critical to identify a software tool capable of integrating all the required elements. In surveying the available solutions, no software platforms were identified that could accomplish what was needed without introducing drawbacks. This challenge was the motivation for the current effort: to develop a software platform that can seamlessly integrate autonomouscontrol-enabling technologies and methods, allowing for accelerated research and development and transfer of ideas. The resulting platform, known as the Control and Optimization Modular Modeling Application for Nuclear Deployment (COMMAND), is Python-based, and leverages open-source tools to provide flexibility and facilitate building upon prior research. It is designed to enable advanced reactor developers to deploy and test advanced control technologies and methods coupled with their own models, solutions, and hardware. Given the substantial undertaking of developing such a platform, the current effort focused on laying down scalable, flexible software foundations and infrastructure, then demonstrating the platform via a use case. These foundations included developing generic modules, which contain the base variable and system blocks (the information and functional building blocks, respectively, that can be used to design a simulation) and the data handling and storage blocks needed to exchange information between the various blocks; as well as enablingtechnology-specific modules. This platform was evaluated via a use case, which was to simulate and control a process for the Microreactor Automated Control System (MACS) test bed. While MACS is not currently directly coupled to any specific microreactor physics, it was initially developed in concert with the Microreactor Applications Research Validation and Evaluation (MARVEL) microreactor, and so the MARVEL physics are used here. As part of this use case, several enabling-technology-specific blocks within COMMAND were integrated, including a proportional integral derivative (PID) control block, a Reactor Excursion and Leak Analysis Program (RELAP5-3D) block, and an anomaly detection block. The COMMAND software platform was successfully demonstrated to achieve the scalability and flexibility objectives of this effort and will be leveraged by the program’s research efforts to advance state of the art control methodologies towards autonomous operations of advanced reactors. As new use cases are created and implemented, it is anticipated that COMMAND will continue to grow and evolve to meet new requirements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Energy Management Information Systems Technical Resources Report

Guide supports federal facility staff in understanding, designing, procuring, and implementing Energy Management Information Systems (EMIS) as a valuable component of their portfolio-level energy and water planning and management strategies. As a broad and rapidly evolving family of tools that monitor, analyze, and control building energy use and system performance, EMIS tools present significant opportunities for federal sector energy savings and improved operational performance. EMIS are at the forefront of transforming energy management best practices by providing building owners and operators with well-organized building performance and energy consumption data, enabling a host of analytic capabilities. These capabilities include portfolio-wide energy benchmarking, data visualization, and key performance indicator tracking; automated fault detection and diagnostics (AFDD); artificial intelligence for predictive analytics and control; automated measurement and verification of energy conservation measures; and supervisory control enabling automated system optimization and demand management.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2020

Commercial building loads providing ancillary services In PJM

The adoption of low carbon energy technologies such as variable renewable energy and electric vehicles, coupled with the efficacy of energy efficiency to reduce traditional base load has increased the uncertainty inherent in the net load shape. Handling this variability with slower, traditional resources leads to inefficient system dispatch, and in some cases may compromise reliability. Grid operators are looking to future energy technologies, such as automated demand response (DR), to provide capacity-based reliability services as the need for these services increase. While DR resources are expected to have the flexibility characteristics operators are looking for, demonstrations are necessary to build confidence in their capabilities. Additionally, building owners are uncertain of the monetary value and operational burden of providing these services. To address this, the present study demonstrates the ability of demand response resources providing two ancillary services in the PJM territory, synchronous reserve and regulation, using an OpenADR 2.0b signaling architecture. The loads under control include HVAC and lighting at a big box retail store and variable frequency fan loads. The study examines performance characteristics of the resource: the speed of response, communications latencies in the architecture, and accuracy of response. It also examines the frequency and duration of events and the value in the marketplace which can be used to examine if the opportunity is sufficient to entice building owners to participate.

MacDonald, Jason↗
DOE OSTI2020

Bringing Automated Fault Detection and Diagnostics Tools for HVAC&R Into the Mainstream

Heating, ventilation, and air-conditioning (HVAC) systems consume over 5 quads of energy annually, representing 30% of energy consumption in the U.S. commercial buildings. Additionally, commercial refrigeration (R) systems add about 1 quad to commercial buildings energy consumption. Most HVAC systems operate with one or more faults that result in increased energy consumption. Fault detection and diagnostics (FDD) tools have been developed to address this national issue, and many tools are commercially available. FDD tools have the potential to save considerable energy for an existing commercial rooftop unit (RTU) and refrigeration systems. These devices can be used for both retro commissioning and, when faults are addressed, continuous commissioning. However, there appears to be multiple market barriers for this technology. Although there are efforts to develop FDD tool standards, currently there are no standards and methods to define functions, capabilities, accuracy, and reliability of FDD tools in the field. Moreover, most of the commercial FDD tools have not been verified in the field independently. This paper presents a comprehensive approach for bringing HVAC FDD tools into the mainstream. The approach involves demonstrating ten commercially available FDD tools installed at ten different sites, independent testing and evaluation of the FDD tools, communication with various stakeholders, identifying and assessing market barriers, creating a process evaluation methodology, and assisting utility companies in developing incentive programs. Furthermore, the preliminary baseline results from the case study demonstrate how the use of an independent monitoring system (IMS) can be used for ground-truth in evaluating FDD tools in the field.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Digitizing Today’s Buildings in the Real World: Lessons from Field Demonstrations

Digital twins, created by generating a virtual replica of a building, enable safe evaluation of operational scenarios and applications like fault detection and diagnosis and advanced controls. However, a prerequisite is the creation of a machine-readable digital representation of a building, currently hindered by fragmented information scattered across mechanical drawings, point lists, and natural language sequences. As a result, digital twin development remains labor-intensive, error-prone, and difficult to validate. To address these challenges, two efforts from ASHRAE aim to support the digitalization of buildings. ASHRAE s223 establishes a semantic model of buildings, representing system components, configuration, and data sources. ASHRAE s231 defines a vendor-neutral programming language for expressing their control logic. As the industry evaluates implementing them in their products, understanding the challenges that vendors and implementers may face is crucial. In this paper, we present findings and lessons learned from field demonstrations in five buildings that implemented control applications using ASHRAE s223 and s231. The demonstrations highlight how semantic modeling and formalized control descriptions can significantly reduce software development time, manual point mapping, and hard-coding. Beyond time efficiency, they enable reliable automation by minimizing human interpretation and providing a means for consistency across projects. We describe the processes and best practices for model creation and model usage, from translating heterogeneous building documentation into semantic representations to implementing control logic in real-world systems. Finally, we discuss the challenges that persist, including integration with legacy software environments, gaps in interoperability, and the level of expertise still required to effectively leverage semantic models.

Prakash, Anand Krishnan↗
DOE OSTI2021

Smart Labs Final Report Summer 2021

The Smart Labs Project at Los Alamos National Laboratory (LANL) is an initiative derived from The University of California, Irvine and is part of the Department of Energy’s (DOE) Better Buildings Challenge. These carbon abatement strategies aim to reduce energy consumption of laboratories while also maintaining health and safety requirements. Smart Labs designs incorporate seven key principles which are: digital control systems, demand-based ventilation, low power-density demand-based lighting, exhaust fan discharge velocity optimization, pressure drop optimization, fume hood flow optimization, and commissioning with automated cross-platform fault detection. As the ALDCP Smart Labs team for the summer of 2021, the scope of the project is to determine the energy savings within building 03-1698 (Material Science Laboratory - MSL). Over the past couple of years, the Sustainability Group has been adding Smart Labs upgrades into the MSL building and the summer team would like to understand the impact made for the overall energy consumption/demand and safety for the building, determine the overall return on investment (ROI), and recommend more Smart Labs upgrades that can be added to the MSL building. The goal is to enable the UI FOD (Utilities and Infrastructure Facility Operation Division) to promote more Smart Labs projects in the future and further the reputation LANL and DOE facilities have of being leading examples of developers of high performing buildings.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

HydroForecast Long-term: Improving hydropower’s resilience to climate change through accurate climate-scale

With hydrologic patterns and water availability across the globe shifting due to climate change, advancements in hydrologic prediction systems can help significantly reduce the uncertainties that utilities and water supply entities have in their decision making. Understanding and estimating hydrology at the climate scale is critical for managing water resources under changing climate scenarios. This project focuses on integrating state-of-the-art neural network modeling with downscaled climate projections to deliver the reliable water supply projections decades into the future to meet an urgent need from hydropower operators and water utilities. In this Phase 1 DOE SBIR proposal, we developed and validated a theory-guided neural network model, HydroForecast Long-term, for climate-scale hydrology and implemented the model within existing HydroForecast infrastructure. HydroForecast Long-term combines the most accurate streamflow modeling system with a flexible and scalable data architecture to generate water supply projections out to the year 2100. This report illustrates that we have achieved our four objectives: 1) create a prototype of HydroForecast Long-term, building the neural network prediction model, 2) build an automated data input pipeline that processes large amounts of data from the latest global temperature and precipitation climate models; 3) benchmark the accuracy of the hydrologic model over the recent two decades over a large set of diverse basins, and 4) create a set of output visuals and summary metrics informed by customer feedback that connect the data to critical decision points. This work empowers water users to make data-informed decisions supporting a resilient, renewable-powered grid and water system. The results advance the Department of Energy’s mission by addressing critical gaps in water supply planning under climate change.

13 HYDRO ENERGY↗
DOE OSTI2020

Ibis Networks/WattIQ (IN2 Final Report)

Ibis Networks is a full-stack cleantech company that provides plug-level energy monitoring and control to solve energy and asset management problems for the enterprise. During DATES – DATES, an NREL research team worked with the Ibis team to validate their product, the InteliSocket. The Ibis InteliSocket is a pass-through plug-load energy monitor and controller that is designed to reduce energy wasted by common 120 V plug-in devices in commercial office buildings, such as computer peripherals, conference room AV equipment, and break-room appliances. The system can shut off supply power to these end uses via remote control, manual switches, pre-set schedules, or automated control algorithms. The scope of this IN2 project was the development and refinement of “smart” learning behavior algorithms (LBAs), which could help installation processes and dramatically expand the sockets’ capabilities and energy-saving potential by suggesting suitable control schedules that are based on monitored use patterns. While Ibis has the analytical and software expertise for algorithm development, the lack of test data, both in a controlled laboratory setting and in real-life deployment scenarios, represented a key barrier toward commercialization of the product. Assistance through the IN2 program provided an opportunity to conduct the needed “trial and error” algorithm development. The project included baseline field-data collection, laboratory testing, and field validation components, all of which were conducted at the NREL campus between April 2017 and July 2019.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Bringing Fault Detection and Diagnostics (FDD) Tools into the Mainstream: Retro Commissioning and Continuous Commissioning of HVAC and Refrigeration Systems

HVAC systems in the commercial building sector consume about 3.4 quads of energy annually. Of all the HVAC systems, packaged rooftop air–conditioning units (RTUs) provide cooling and heating for over 60 percent of the commercial building floorspace (about 90 billion ft2) in the U.S. and they are a significant source of energy consumption and peak demand. All HVAC systems suffer from faults that impact thermal comfort and increase energy consumption. There are several commercially available Automated Fault Detection and Diagnostic (AFDD) tools on the market that can detect and diagnose faults, and if those faults are corrected, can save significant national energy. However, there are multiple market barriers for these tools including lack of independent verification of their performance in the field in terms of their technical capabilities, ease of use and installation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Automated Production of Optimization-Based Control Logics for Dynamic Facade Systems, with Experimental Application to Two-Zone External Venetian Blinds

The primary goal of this research is to devise a system that produces controllers for complex fenestration systems that perform nearly as well as Model Predictive Control but at a level of cost and implementation complexity that rivals simple heuristic controls. To this end, a cloud-based automated controller production system has been set up for a motorized external Venetian blind device, with a simple web interface that can be used by non-experts. The computation cost per controller is in the range of a few dollars, and the control logic is simple enough to be implemented on small and cheap distributed controllers. The web interface allows the user to specify some details of their particular building and window configuration, including orientation, latitude, interior geometries, and lighting and HVAC system parameters. Upon submittal, a cloud-based system configures the necessary files and commands, and then runs thousands of optimizations with them. Once the calculations are finished, the system produces a lookup table and interpolation-based controller scripts that can be used on a simple and cheap distributed controller. This paper describes the underlying models and optimization processes. It also describes the resulting control logics for two cases tested at Lawrence Berkeley National Laboratory’s Advanced Windows Testbed Facility: illuminance maximization subject to glare constraints; and lighting + HVAC energy minimization. The performance of the model-based controllers produced by the automated web-based system are compared to a heuristic ‘block beam’ controller in physical experiments at the Testbed. The experimental results are supplemented by simulation experiments with the same configuration as the Testbed. The results show the illuminance maximizing controller significantly outperforms the heuristic controller in terms of glare avoidance, and also outperforms it in terms of hours of daylight autonomy. The energy minimizing controller also outperforms the heuristic controller. This paper also discusses how the web-based system may be extended to consider other configurations, such as electrochromic windows and thermally massive HVAC systems. Potential roles for this type of system within the building design and construction industry are discussed.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Data Structure Alchemy

In an increasingly more data-driven world, the project set out to uncover the first principles of data-structure design, chart the immense design space they form, and build automation that can synthesize an optimal structure, or even a whole storage engine, for any given workload, hardware platform, and cost target. Data structures are at the center of every computational system and are directly responsible for its performance. Two core technical thrusts were defined: 1) Mapping design spaces for key data-centric abstractions (filters, hash functions, storage-engine layouts, neural-network topologies, blockchain protocols, image layouts, etc.). 2) Developing search & synthesis algorithms, initially analytical cost models, later neural-guided bi-level optimisers that navigate sextillions of candidate designs in seconds and materialise the best one as ready‐to-run code. This report distills the key insights, accomplishments, and impact.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

A Simple Panel System to Overcome Interface Challenges for Retrofits: Preprint

Retrofitting buildings is usually an expensive and labor-intensive process. Weatherization measures can improve comfort and energy affordability to some extent, but deep energy retrofits are needed to optimize performance and comfort, and to achieve significant energy cost savings. Barriers to deep energy retrofits include a limited supply of skilled labor, different building types, planning complexity, split incentives, and a long or non-existent ROI horizon. The "Simple Panel System" (SPS) workflow developed and demonstrated in this effort streamlines deep energy retrofits by applying advanced site capture, machine learning, and mixed reality to panelized construction. The result is a one-stop, product-independent solution for rapidly scalable retrofits with the potential to reduce construction time and project costs by 50%. Soft costs are reduced by more than 66%, total costs by more than 50%, and field construction time by more than 50% - not to mention the reduction in construction waste, improvement in working conditions, and the ability to scale without an influx of skilled labor. This paper presents the SPS and the preliminary results and findings from the pilot project.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Los Angeles Air Force Base Vehicle-to-Grid Demonstration (Final Project Report)

Electrification of non-tactical vehicle fleets represents a key efficiency and energy security objective for the United States Department of Defense. To achieve electrification, the department targeted vehicle-to-grid services as a way to decrease the overall cost of operating the vehicle fleet and achieve rough parity with traditional internal combustion engine vehicle fleets. This report describes efforts to aggregate a fleet of bi-directional electric vehicles and charging stations to provide regulation up and regulation down in the California Independent System Operator ancillary services market. A 29-vehicle electric vehicle demonstration fleet, consisting of mixed purpose and duty vehicles such as sedans, pickups, vans, and medium-duty trucks, was deployed at the Los Angeles Air Force base. The fleet provided frequency regulation to the California Independent System Operator’s wholesale electricity market to determine the capability of recouping some of the additional costs of procuring electric vehicles and their supporting infrastructure. Lawrence Berkeley National Laboratory, with its partner Kisensum, LLC, developed the fleet scheduling, optimization, and control software to allow the vehicle fleet at the air force base to participate in the ancillary services markets. This report focuses on the control software and market interactions, the significant challenges faced and solutions devised to address them, and examines the potential of using the electric vehicle fleet as an energy storage resource for the base buildings, an application known as vehicle-tobuilding, in providing demand response and emergency backup power. The report discusses key findings related to providing frequency regulation to the California Independent System Operator market, electric vehicle fleet performance, compatibility of varying resource parameters of vehicle fleet aggregation, the need for automated methods for communicating hour-ahead energy bidding, challenges related to battery capacity and charge/discharge rates, and monthly settlement revenue.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Model America - 2022 Arizona Building Energy Simulation Results from ORNL's AutoBEM

This dataset contains energy simulation outputs using ORNL's AutoBEM, covering the summer months (June 1st to August 31st) (named by "county_name.csv") and full-year periods (in output_all_year.zip) for each county in Arizona, USA. The data package includes simulation results such as basic energy metrics and anthropogenic emissions estimates. Files are provided in .csv. These data were generated to analyze the impact of weather conditions on energy use and emissions across urban and rural environments in Arizona, aiming to support research on urban heat islands, energy efficiency, and building retrofitting strategies. The source data for this work include NASA POWER weather datasets and computational models run using AutoBEM (i.e., an automated, large-scale energy simulation tool leveraging OpenStudio/EnergyPlus). This dataset can assist researchers, urban planners, and policymakers in developing climate-resilient energy systems and understanding anthropogenic contributions to local environments.

54 ENVIRONMENTAL SCIENCES↗
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↗