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In this review, we highlight recent developments in the application of machine learning for molecular modeling and simulation. After giving a brief overview of the foundations, components, and workflow of a typical supervised learning…
Within the environmental context, numerical modeling is a promising approach to assessing the energy efficiency of buildings. Resilient buildings need to be designed, and capable of adapting to future extreme heat. Simulations are required…
Solid modeling is a technique underlying CAD software as we see it today, and its theories and algorithms are among the most fundamental milestones in the historical development of CAD. Basically, it has answered the question of what…
Forest fires pose a natural threat with devastating social, environmental, and economic implications. The rapid and highly uncertain rate of spread of wildfires necessitates a trustworthy digital tool capable of providing real-time…
Hydrogen fuel cells are a key technology in the transition toward carbon-neutral energy systems, offering clean power with water as the only byproduct. Microfluidic fuel cells, which operate at the microliter scale, are an emerging variant…
This paper proposes a sequential design for maximizing a stochastic computer simulator output, y(x), over an unknown optimization domain. The training data used to estimate the optimization domain are a set of (historical) inputs, often…
Computer simulators are nowadays widely used to understand complex physical systems in many areas such as aerospace, renewable energy, climate modeling, and manufacturing. One fundamental issue in the study of computer simulators is known…
As a competitive recovery method for heavy oil, In-Situ Combustion (ISC) shows its great potential accompanied by technological advances in recent years. Reservoir simulation will play an indispensable role in the prediction of the…
This paper describes a step-by-step procedure that converts a physical model of a building into a Markov Process that characterizes energy consumption of this and other similar buildings. Relative to existing thermo-physics-based building…
All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes. One important requirement is a sufficiently realistic and detailed description of the underlying intermolecular…
Numerical simulation of quantum systems is crucial to further our understanding of natural phenomena. Many systems of key interest and importance, in areas such as superconducting materials and quantum chemistry, are thought to be described…
This paper, inspired by a real production process of steel hardening, investigates a scheduling problem to minimize the idle energy consumption of machines. The energy minimization is achieved by switching a machine to some power-saving…
Simulation especially real-time simulation have been widely used for the design and testing of real-time systems. The advancement of simulation tools has largely attributed to the evolution of computing technologies. With the reduced cost…
In lean premixed combustors, flame stabilization is an important operational concern that can affect efficiency, robustness and pollutant formation. The focus of this paper is on flame lift-off and re-attachment to the nozzle of a swirl…
One goal of applied operations research is to improve decisions in practice. This requires modelers and stakeholders to have a shared understanding of the system and for the developed model to reflect the system's core dynamics. There are…
Computational models and simulations are not just appealing because of their intrinsic characteristics across spatiotemporal scales, scalability, and predictive power, but also because the set of problems in cancer biomedicine that can be…
Quantum computing has the potential to revolutionize multiple fields by solving complex problems that can not be solved in reasonable time with current classical computers. Nevertheless, the development of quantum computers is still in its…
This work presents a robust design optimization approach for a char combustion process in a limited-data setting, where simulations of the fluid-solid coupled system are computationally expensive. We integrate a polynomial dimensional…
It is essential to find new ways of enabling experts in different disciplines to collaborate more efficient in the development of ever more complex systems, under increasing market pressures. One possible solution for this challenge is to…
It is no doubt that the most important contributing cause of global efficiency of coal fired thermal systems is combustion efficiency. In this study, the relationship between the flame image obtained by a CCD camera and the excess air…