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Solvation thermodynamics in molten salt is accurately and efficiently predicted by combining ab initio molecular dynamics (AIMD) simulations, deep neural network interatomic potentials (NNIP), and quasichemical theory (QCT).
While discrete choice analysis is prevalent in capturing consumer preferences and describing their choice behaviors in product design, the traditional choice modeling approach assumes that each individual makes independent decisions, without considering the social impact. However, empirical studies show that choice is social - influenced by many factors beyond engineering performance of a product and consumer attributes. To alleviate this limitation, we propose a new choice modeling framework to capture the dynamic influence from social networks on consumer adoption of new products. By introducing social influence attributes into a choice utility function, social network simulation is integrated with the traditional discrete choice analysis in a three-stage process. Our study shows the need for considering social impact in forecasting new product adoption. Using hybrid electric vehicles as an example, our work illustrates the procedure of social network construction, social influence evaluation, and choice model estimation based on data from the National Household Travel Survey. Our study also demonstrates several interesting findings on the dynamic nature of new technology adoption and how social networks may influence hybrid electric vehicle adoption. (C) 2014 Elsevier Ltd. All rights reserved
Quantum network research is exploring new networking protocols, physics-based hardware and novel experiments to demonstrate how quantum distribution will work over large distances. Current work explores much of these concepts in simulations, that are developed to understand how quantum networking will be set up and researchers can experiment virtually. Exposing flaws in network designs, like unsustainable topologies, or develop protocols that efficiently utilize network resources, simulators can also help assess whether workloads are balanced across virtual machines in the network. However, much of these simulation models come without reliable verification methods, for testing performance in real deployments. Here, in this paper, we present a review of, to the best of our knowledge, currently used toolkits for modeling quantum networks. With these toolkits and standardized validation techniques, we can lay down the foundations for more accurate and reliable quantum network simulators.
Here, we develop a theoretical model for power law tailing behavior of transport in fractured rock based on the relative dominance of the decay rate of the advective travel time distribution, modeled using a Pareto distribution (with tail decaying as ~ time -(1+α) ), versus matrix diffusion, modeled using a Lévy distribution. The theory predicts that when the advective travel time distribution decays sufficiently slowly (α<1), the late-time decay rate of the breakthrough curve is -(1+α/2) rather than the classical -3/2. Yet, if α>1, the -3/2 decay rate is recovered. For weak matrix diffusion or short advective first breakthrough times, we identify an early-time regime where the breakthrough curve follows the Pareto distribution, before transitioning to the late-time decay rate. The theoretical predictions are validated against particle tracking simulations in the three-dimensional discrete fracture network simulator dfnWorks, where matrix diffusion is incorporated using a time domain random walk.
Gaussian boson sampling, a computational model that is widely believed to admit quantum supremacy, has already been experimentally demonstrated and is claimed to surpass the classical simulation capabilities of even the most powerful supercomputers today. However, whether the current approach limited by photon loss and noise in such experiments prescribes a scalable path to quantum advantage is an open question. Here, to understand the effect of photon loss on the scalability of Gaussian boson sampling, we analytically derive the asymptotic operator entanglement entropy scaling, which relates to the simulation complexity. As a result, we observe that efficient tensor network simulations are likely possible under the N out ∝ √N scaling of the number of surviving photons N out in the number of input photons N. We numerically verify this result using a tensor network algorithm with U(1) symmetry, and we overcome previous challenges due to the large local Hilbert-space dimensions in Gaussian boson sampling with hardware acceleration. Additionally, we observe that increasing the photon number through larger squeezing does not increase the entanglement entropy significantly. Finally, we numerically find the bond dimension necessary for fixed accuracy simulations, providing more direct evidence for the complexity of tensor networks.
The rapid growth of distributed energy resources (DERs) has prompted increasing interest in the monitoring and control of DERs through hybrid smart grid communications resulting in the typical smart grid cyber-physical system. To fully understand the interdependency between them, we propose to integrate the Network Simulator 3 (NS3) into the High Engine for Large-Scale Infrastructure Co-Simulation (HELICS), a new open-source, cyber-physical-energy co-simulation platform. This paper aims to the development and case study of the HELICS-based high performance distribution-communication co-simulation framework for the DER coordination. The novel co-simulation framework for the NS3 integrating into the HELICS is developed. The DER monitoring application about hybrid smart grid communication network design is simulated and validated on this proposed HELICS-based cyber-physical co-simulation platform.
Stochastic simulation for in silico studies of large biochemical networks requires a great amount of computational time. We recently proposed a new exact simulation algorithm, called the rejection-based stochastic simulation algorithm (RSSA) [Thanh et al., J. Chem. Phys. 141(13), 134116 (2014)], to improve simulation performance by postponing and collapsing as much as possible the propensity updates. In this paper, we analyze the performance of this algorithm in detail, and improve it for simulating large-scale biochemical reaction networks. We also present a new algorithm, called simultaneous RSSA (SRSSA), which generates many independent trajectories simultaneously for the analysis of the biochemical behavior. SRSSA improves simulation performance by utilizing a single data structure across simulations to select reaction firings and forming trajectories. The memory requirement for building and storing the data structure is thus independent of the number of trajectories. The updating of the data structure when needed is performed collectively in a single operation across the simulations. The trajectories generated by SRSSA are exact and independent of each other by exploiting the rejection-based mechanism. We test our new improvement on real biological systems with a wide range of reaction networks to demonstrate its applicability and efficiency.
Abstract The integration of distributed energy resources and advancement in information technology has enabled the transition of traditional power distribution systems to active cyber‐physical distribution systems. A growing amount of research has been done on the modelling, analysis, and optimisation of power distribution system behaviour. However, existing publicly available distribution test feeders are limited in numbers and have minimal features. Furthermore, these test feeders do not include cyber models and are not customisable. To bridge this gap, we propose and develop Cyber‐physical synthetic distribution system network (CP‐SyNet), a tool for generating customisable cyber‐physical synthetic distribution test feeders. CP‐SyNet generates three‐phase unbalanced test feeders according to users' requirements, while simultaneously considering both the cyber side and the physical side of the network for cyber‐physical analysis. The physical test network is developed using a graph‐theoretical approach that employs information from existing test feeders. The cyber side considers an equivalent communication network by transforming the physical topology into possible and feasible simulated network. Two examples are presented to demonstrate the feasibility of the proposed framework to generate cyber‐physical test feeders.
Quantum networks are considered the future of secure communication in the coming quantum era. Yet there lack significant efforts on developing practical quantum networks for power grids. Here, in this paper, we establish a quantum network-based power grid (QNetGrid) framework and develops a real-time, reliable, flexible, programmable, and cost-effective QNetGrid software testbed containing repeater-based quantum communication, quantum routing, real software-defined networking (SDN) switches, and real-time networked microgrids (NMs) operations. It makes the following contributions: 1) a repeater and routing based quantum network simulator (QNSim) is developed, 2) repeaters with and without quantum memories are respectively simulated in QNSim, 3) different routing scenarios in QNetGrid are investigated, 4) a real-time QNetGrid software testbed is built in RTDS incorporating QNSim and real SDN switches, and 5) various test cases are designed, and experimental results produced with the QNetGrid testbed provide valuable insights for building quantum networks in power grids.
Wired and wireless communications both play an important role in the blend of communications technologies necessary to enable future smart grid communications. Hybrid networks exploit independent mediums to extend network coverage and improve performance. However, whereas individual technologies have been applied in simulation networks, as far as we know there is only limited attention that has been paid to the development of a suite of hybrid communication simulation models for the communications system design. Hybrid simulation models are needed to capture the mixed communication technologies and IP address mechanisms in one simulation. To close this gap, we have developed a suite of hybrid communication system simulation models to validate the critical system design criteria for a distributed solar Photovoltaic (PV) communications system, including a single trip latency of 300 ms, throughput of 9.6 Kbps, and packet loss rate of 1%. In conclusion, the results show that three low-power wireless personal area network (LoWPAN)-based hybrid architectures can satisfy three performance metrics that are critical for distributed energy resource communications.
Here, we discuss the development of an agent-based modelling software development kit, and the implementation and validation of a model using it that integrates dynamic simulation of travel demand, network supply and network operations. A description is given of the core utilities in the kit: a parallel discrete event engine, interprocess exchange engine, and memory allocator, as well as a number of ancillary utilities: visualization library, database IO library, and scenario manager. The overall framework emphasizes the design goals of: generality, code agility, and high performance. This framework allows the modeling of several aspects of transportation system that are typically done with separate stand-alone software applications, in a high-performance and extensible manner. The issue of integrating such models as dynamic traffic assignment and disaggregate demand models has been a long standing issue for transportation modelers. The integrated approach shows a possible way to resolve this difficulty. The simulation model built from the POLARIS framework is a single, shared-memory process for handling all aspects of the integrated urban simulation. The resulting gains in computational efficiency and performance allow planning models to be extended to include previously separate aspects of the urban system, enhancing the utility of such models from the planning perspective. Lastly, initial tests with case studies involving traffic management center impacts on various network events such as accidents, congestion and weather events, show the potential of the system.
Popular HPC network interconnection simulators such as SST Macro provide a variety of configurable parameters to explore the design space of hardware components such as network links and switches. While such knobs provide flexibility to explore design trade-offs for novel hardware, manually configuring simulations for existing hardware to focus on topology exploration can be cumbersome and error-prone, leading to widely inaccurate simulations. This challenge is compounded when specifications of various (proprietary) technologies are not readily available or are intentionally omitted. In this work, we provide a methodology to automatically tune the simulation configuration of the multiple network models running within SST Macro using Bayesian optimization. We perform this optimization in the context of multiple messaging regimes (i.e., small to large and latency to bandwidth-bound messages) and provide a detailed analysis of the simulation error for four systems. With our automated framework, we achieve a 5x improvement in accuracy over best-effort configurations based on available hardware specifications.
Discerning networks of many reactions among multiple interconverting species is challenging. Here, we present a reaction network identification methodology. Our methodology enumerates all stoichiometrically and chemically feasible reactions and requires statistical evidence from effluent concentrations for the inclusion or exclusion of each from the reaction network, contrasting with the commonly seen incremental approach and other work of relying heavily upon chemical intuition and assuming the reactions occurring. Using graph theory alongside an active learning design of experiments that propose maximally informative feeds, we identify the underlying reaction network with minimal laboratory runs. Here, we introduce chemistry-probabilistic graphical modeling and Boolean reaction circuits to statistically quantify which reactions occur from effluent concentrations. Our methodology accurately discerns active reactions, as showcased upon a laboratory network of cross-ketonization of furoic and lauric acid and validated upon simulated networks of thermal and CO 2 -assisted ethane dehydrogenation.
This study proposes a data‐driven approach for identifying switch actions in power distribution networks. Simulated micro‐phasor measurement unit data is utilised to train a convolutional neural network (CNN) model. The trained CNN model can identify multi‐phase multi‐switch actions. Instead of working as a blackbox, the proposed approach extracts the features from the hidden layers of the trained CNN for engineering interpretation and error check. In addition, a random‐forest‐based feature ranking algorithm is proposed to identify the most important features. The proposed approach is validated on the IEEE 123‐node feeder modelled in GridLAB‐D. The CNN model is built and trained using TensorFlow. The proposed approach achieves 96.57% identification accuracy.
Fluctuations of synaptic weights, among many other physical, biological, and ecological quantities, are driven by coincident events of two “parent” processes. Here we propose a multiplicative shot-noise model that can capture the behaviors of a broad range of such natural phenomena, and analytically derive an approximation that accurately predicts its statistics. We apply our results to study the effects of a multiplicative synaptic plasticity rule that was recently extracted from measurements in physiological conditions. Using mean-field theory analysis and network simulations, we investigate how this rule shapes the connectivity and dynamics of recurrent spiking neural networks. The multiplicative plasticity rule is shown to support efficient learning of input stimuli, and it gives a stable, unimodal synaptic-weight distribution with a large fraction of strong synapses. The strong synapses remain stable over long times but do not “run away.” Our results suggest that the multiplicative shot-noise offers a new route to understand the tradeoff between flexibility and stability in neural circuits and other dynamic networks.
Sandia's ns-3 contributions are modifications to the open source ns-3 network simulator that enable simulation speedup. One improvement, for example, removes the need for simulating the transmission and receipt of packets between nodes that are too distant to actually be able to communicate. In large-scale simulations this optimization has shown significant gains in performance. Additional contributions will pave the way for parallel discrete simulation (PDES) in ns-3. SAND2020-12456 O Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.
The power system is continuously evolving towards a smarter grid by adding intelligent electrical devices that leverage communication technologies to provide visualisation, control and automation. The integration of power system and communication network has brought challenges into the resilience of interdependent networks. Following an outage or blackout, system operators cannot only restore one network while simply ignoring the interconnection with the other network. Effective restoration strategies that involve co‐ordination between power system and communication network have become critical in enhancing the resilience. An optimisation‐based restoration strategy is developed to coordinate the restoration actions between two networks. The problem is modelled as a mixed integer linear programming problem, with the objective of activating every node in both networks with the minimum number of activation/energisation of branches. The developed strategies are tested on the modified IEEE 14‐bus system incorporating communication network. Simulation results demonstrate that the coordinated restoration strategies are effective and critical in the successful recovery of interdependent networks. The developed model could also provide insights in network design and planning to enhance the resilience of interdependent power system and communication network.