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Experimental investigations using wind and water tunnels have long been a staple of fluid mechanics research for a large number of applications. These experiments often single out a specific physical process to be investigated, while…
Various issues related to the complexity of apprais- ing the capabilities of physics models implemented in Monte Carlo simulation codes and the evolution of the functional quality the associated software are considered, such as the…
Molecular dynamics (MD) has become a powerful tool for studying biophysical systems, due to increasing computational power and availability of software. Although MD has made many contributions to better understanding these complex…
In this letter, we propose a novel three-dimensional conceptual model for an emerging service-oriented simulation paradigm. The model can be used as a guideline or an analytic means to find the potential and possible future directions of…
Sphere packings are essential to the development of physical models for powders, composite materials, and the atomic structure of the liquid state. There is a strong scientific need to be able to assess the fit of packing models to data,…
As software has become an integral part of scientific workflows, reproducible research practices must take it into account. In what way? Archiving source code is a necessary but insufficient condition. The ability to redeploy software…
Investigation of the critical levels and catastrophes in the complex systems of different nature is useful and perspective. Mathematical modeling and analysis is presented for revealing and investigation of the phenomena and critical levels…
Scientific software applications are increasingly developed by large interdiscplinary teams operating on functional modules organized around a common software framework, which is capable of integrating new functional capabilities without…
New developments in the study of multi-meson systems are reviewed. We highlight a new recursive algorithm for generating the requisite contractions needed for studying complex systems of mesons involving large numbers of particles or…
On-board embedded software developed for spaceflight systems (space software) must adhere to stringent software quality assurance procedures. For example, verification and validation activities are typically performed and assessed by third…
Two of the most challenging tasks in molecular simulation consist in capturing the properties of systems with long-range interactions (e.g. electrolyte solutions) as well as systems containing large molecules such as hydrogels. For the…
In a post-ChatGPT world, this paper explores the potential of leveraging scalable artificial intelligence for scientific discovery. We propose that scaling up artificial intelligence on high-performance computing platforms is essential to…
The proposed construction of new particle accelerator-based facilities in the coming decades -- and upgrades to existing facilities -- provides the unique opportunity to embed innovative environmental impact reduction techniques into their…
Urban air mobility (UAM) has the potential to revolutionize transportation in metropolitan areas, providing a new mode of transportation that could alleviate congestion and improve accessibility. However, the integration of UAM into…
We have developed an efficient simulation tool 'GOLLUM' for the computation of electrical, spin and thermal transport characteristics of complex nanostructures. The new multi-scale, multi-terminal tool addresses a number of new challenges…
As the automotive industry focuses its attention more and more towards the software functionality of vehicles, techniques to deliver new software value at a fast pace are needed. Continuous Experimentation, a practice coming from the…
An early-stage version of simulation package is developed for electronic structure calculation and dynamics of atom process in large-scale systems, particularly, nm-scale or 10nm-scale systems. We adopted the Extensible Markup Language…
This document is both a synthesis of current notions about complex systems, and a practical approach description. A disambiguation is proposed and exposes possible reasons for controversies related to causation and emergence. Theoretical…
Molecular simulations provide a powerful means to unravel the complex relationships between network architecture and the mechanical response of polymer networks, with a particular emphasis on rupture and fracture phenomena. Although…
This position paper provides an interim summary on the goals and current state of our ongoing research project on semantic model differencing for software evolution. We describe the basics of semantic model differencing, give two examples…