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In this study, a versatile methodology for initiating polymerization from monomers in highly cross-linked materials is investigated. As polymerization progresses, force-field parameters undergo continuous modification due to the formation…

Computational Engineering, Finance, and Science · Computer Science 2024-01-15 Wonseok Lee , Sanggyu Chong , Jihan Kim

Thermodynamic aspects of chemical reactions have a long history in the Physical Chemistry literature. In particular, biochemical cycles - the building-blocks of biochemical systems - require a source of energy to function. However, although…

Quantitative Methods · Quantitative Biology 2018-08-14 Peter J. Gawthrop , Edmund J. Crampin

Behaviour cloning is a commonly used strategy for imitation learning and can be extremely effective in constrained domains. However, in cases where the dynamics of an environment may be state dependent and varying, behaviour cloning places…

Robotics · Computer Science 2019-09-19 Michael Burke , Yordan Hristov , Subramanian Ramamoorthy

To operate process engineering systems in a safe and reliable manner, predictive models are often used in decision making. In many cases, these are mechanistic first principles models which aim to accurately describe the process. In…

Machine Learning · Computer Science 2022-05-20 Timur Bikmukhametov , Johannes Jäschke

This paper analyses the capabilities of the OpenModelica environment to perform electromagnetic transient (EMT) type simulations of power transmission systems with grid-connected converters. A power transmission system has been modelled and…

Interactions between biomolecules, electrons and protons are essential to many fundamental processes sustaining life. It is therefore of interest to build mathematical models of these bioelectrical processes not only to enhance…

Molecular Networks · Quantitative Biology 2020-12-08 Peter J. Gawthrop , Michael Pan

This paper presents an implementation of a smart power system using inter-device communication and supervisory control through Simulink integrated with the physical system. This control includes features of real-time control, load…

Systems and Control · Electrical Eng. & Systems 2019-07-09 Muhammad Sarwar , Anas Ramzan , Muhammad Usman Naseer , Bilal Asad

Understanding how sustainable behaviors spread within heterogeneous societies requires the integration of behavioral data, social influence mechanisms, and structured approaches to control. In this paper, we propose a data-driven…

Social and Information Networks · Computer Science 2025-11-17 Martina Alutto , Sofia Bellotti , Fabrizio Dabbene , Chiara Ravazzi

Whole-cell modelling is constrained by the laws of nature in general and the laws of thermodynamics in particular. This paper shows how one prolific source of information, stoichiometric models of biomolecular systems, can be integrated…

Molecular Networks · Quantitative Biology 2020-08-03 Peter J. Gawthrop

A new approach to computing the equilibria and steady-states of biomolecular systems modelled by bond graphs is presented. The approach is illustrated using a model of a biomolecular cycle representing a membrane transporter and a model of…

Molecular Networks · Quantitative Biology 2019-07-04 Peter J. Gawthrop

The energy transition has recently experienced a further acceleration. In order to make the integration of renewable energies as cost-effective, secure and sustainable as possible and to develop new paradigms for the energy system, many…

Systems and Control · Electrical Eng. & Systems 2023-04-13 Béla Wiegel , Tom Steffen , Davood Babazadeh , Christian Becker

We present the bond-calculus, a process algebra for modelling biological and chemical systems featuring nonlinear dynamics, multiway interactions, and dynamic bonding of agents. Mathematical models based on differential equations have been…

Logic in Computer Science · Computer Science 2018-05-01 Thomas Wright , Ian Stark

A simple model for simulating flows of active suspensions is investigated. The approach is based on dissipative particle dynamics. While the model is potentially applicable to a wide range of self-propelled particle systems, the specific…

Fluid Dynamics · Physics 2015-10-08 Denis F. Hinz , Alexander Panchenko , Tae-Yeon Kim , Eliot Fried

Matlab/Simulink is a wide-spread tool for model-based design of embedded systems. Supporting hierarchy, domain specific building blocks, functional simulation and automatic code-generation, makes it well-suited for the design of control and…

Distributed, Parallel, and Cluster Computing · Computer Science 2017-02-01 Maher Fakih , Sebastian Warsitz

In the trend of hybrid Artificial Intelligence techniques, Physical-Informed Machine Learning has seen a growing interest. It operates mainly by imposing data, learning, or architecture bias with simulation data, Partial Differential…

Machine Learning · Computer Science 2024-08-05 Alexis-Raja Brachet , Pierre-Yves Richard , Céline Hudelot

We describe a hybrid agent-based model and simulation of urban morphogenesis. It consists of a cellular automata grid coupled to a dynamic network topology. The inherently heterogeneous properties of urban structure and function are taken…

Multiagent Systems · Computer Science 2016-12-28 Juste Raimbault , Arnaud Banos , René Doursat

Improving energy efficiency by monitoring system behavior and predicting future energy scenarios in light of increased penetration of renewable energy sources are becoming increasingly important, especially for energy systems that…

Systems and Control · Electrical Eng. & Systems 2025-03-12 Haozhen Cheng , Jan Stock , André Xhonneux , Hüseyin K. Çakmak , Veit Hagenmeyer

The increasing complexity of energy systems due to sector coupling and decarbonization calls for unified modeling frameworks that capture the physical and structural interactions between electricity, gas, and heat networks. This paper…

Systems and Control · Electrical Eng. & Systems 2026-01-08 Marwan Mostafa , Daniel Wenser , Payam Teimourzadeh Baboli , Christian Becker

Simulation on directed graphs is an important method for understanding the dynamics in the systems where connectivity graphs contain cycles. Discrete Stochastic Heterogeneous Simulator (DiSH) is one of the simulation tools with wide…

Computers and Society · Computer Science 2021-07-06 Stefan Andjelkovic , Natasa Miskov-Zivanov

Symbolic models have been used as the basis of a systematic framework to address control design of several classes of hybrid systems with sophisticated control objectives. However, results available in the literature are not concerned with…

Systems and Control · Electrical Eng. & Systems 2020-05-22 Abdalla Swikir , Antoine Girard , Majid Zamani