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An introduction to the chemical and the computational aspects of the molecular dynamics technique is presented. The steps required for the design and analysis of a simple molecular dynamics simulation are given. Linear chains of interacting particles are the examples, since the mathematical models describing them are uncomplicated, in relative terms, yet produce interesting dynamics.

This paper presents a framework for developing a “soft digital twin” (SDT) for reliability optimization through modeling and simulation. The focus is on demonstrating the effectiveness of the SDT in modeling maintenance task processes within mission-critical facilities, which is particularly essential for reliable operations in critical infrastructure such as nuclear facilities. The need for efficient completion of maintenance tasks (MTs) to ensure high reliability and minimal downtime underscores the challenge faced by managers, who desire a predictive tool akin to a “crystal ball” for optimal resource configuration in the face of uncertainties from equipment failures, staffing issues, and supply chain disruptions. The proposed SDT functions as this predictive tool, leveraging the simulation’s versatility to provide insights into resource configurations and staff planning. This work extends the prior research by incorporating additional model validation, sensitivity testing, and analysis of the impact of various resource changes on the system. It employs a combination of data-driven frameworks and stochastic modeling methods to construct an adaptive SDT capable of accommodating changes in system behavior. The work provides a framework for the construction of SDT, testing and validation of its results, and its application to a case study of a mission-critical facility focused on replication and then optimizing of two key performance indicators based on human resource mixtures. Initial findings suggest that the SDT yields reliable results comparable to retrospective test datasets, offering the potential to minimize MTs’ time in the system while maximizing throughput within specified time frames through scenario experimentation and optimization. [ABSTRACT FROM AUTHOR]