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An efficient computational algorithm to implement a local operator approach to partitioning electronic energy in general molecular systems is presented. This approach, which rigorously defines the electronic energy on any subsystem within a…
From the steam engine to current nano-devices, the design of efficient thermal machines has been instrumental in modern societies. In its essence a thermal engine can be thought as a working substance, in contact with two or more baths,…
We study dynamical phase transitions in a model supercooled liquid. These transitions occur in ensembles of trajectories that are biased towards low (or high) dynamical activity. We compare two different measures of activity that were…
We propose a new mechanism to alter the nature of the potential barriers when a biased Brownian particle under goes a constrained motion in narrow, periodic channel. By changing the angle of the external bias, the nature of the potential…
Compliant robotics have seen successful applications in energy efficient locomotion and cyclic manipulation. However, exploitation of variable physical impedance for energy efficient sequential movements has not been extensively addressed.…
For a gas confined between surfaces held at different temperatures the velocity distribution shows a significant deviation from the Maxwell distribution when the mean free path of the molecules is comparable to or larger than the channel…
This paper presents a laboratory setup usable for the design and testing of a Wind Energy Conversion System respectively their control solutions. The stand can be used for research or in the engineering educational system offering the…
Predicting structural and energetic properties of a molecular system is one of the fundamental tasks in molecular simulations, and it has use cases in chemistry, biology, and medicine. In the past decade, the advent of machine learning…
Molecular dynamics (MD) is a widely-used tool for simulating the molecular and materials properties. It is a common wisdom that molecular dynamics simulations should obey physical laws and, hence, lots of effort is put into ensuring that…
This paper considers the network flow stabilization problem in power systems and adopts an output regulation viewpoint. Building upon the structure of a heterogeneous port-Hamiltonian model, we integrate network aspects and develop a…
We model a microscopic heat engine as a particle hopping on a one-dimensional lattice in a periodic sawtooth potential, with or without load, assisted by the thermal kicks it gets from alternately placed hot and cold thermal baths. We find…
Dynamical phases are obtained for a quantum thermal engine, whose working medium is a single harmonic oscillator. The dynamics of this engine is obtained by using four steps where in two steps the time dependent frequency is changing. In…
A quantum dot driven by two ac gate potentials oscillating with a phase lag may be regarded as a quantum engine, where energy is transported and dissipated in the form of heat. In this chapter we introduce a microscopic model for a quantum…
The development of current building energy system operation has benefited from: 1. Informational support from the optimal design through simulation or first-principles models; 2. System load and energy prediction through machine learning…
The transfer of energy through a network of nodes is fundamental to both how nature and current technology operates. Traditionally we think of the nodes in a network being coupled to channels that connect them and then energy is passed from…
Machine learning (ML) is transforming all areas of science. The complex and time-consuming calculations in molecular simulations are particularly suitable for a machine learning revolution and have already been profoundly impacted by the…
Research on mobile manipulation systems that physically interact with humans has expanded rapidly in recent years, opening the way to tasks which could not be performed using fixed-base manipulators. Within this context, developing suitable…
This paper presents a methodology of controlling the resonance energy exchange in mechanical system consisting of two weakly coupled magnetic pendulums interacting with the magnetic field generated by coils placed underneath. It is shown…
Transport of molecular motors along protein filaments in a half-closed geometry is a common feature of biologically relevant processes in cellular protrusions. Using a lattice gas model we study how the interplay between active and…
A simple flashing ratchet model in two dimensions is proposed to simulate the hand-over-hand motion of two head molecular motors like kinesin. Extensive Langevin simulations of the model are performed. Good qualitative agreement with the…