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A mixed quantum-classical approach to simulate the coupled dynamics of electrons and nuclei in nanoscale molecular systems is presented. The method relies on a second order expansion of the Lagrangian in time-dependent density functional…
Nanomechanical sensors and their arrays have attracted significant attention for detecting, distinguishing, and identifying target analytes, especially complex mixtures of odors. In the static mode operation, sensing signals are obtained by…
Nano-patterning has been shown to be a powerful tool for manipulating the vibrational modes of elastic structures, with applications such as optical-mechanical mode coupling. Inspired by these recent developments in phononic band…
We develop a minimal whole-heart model that describes cardiac electrical conduction and simulate a basic three-lead electrocardiogram (ECG). We compare our 3-lead ECG model with clinical data from a Norwegian athlete database. The results…
Continuous cardiovascular monitoring is essential for managing circulatory health and disease, yet most wearable sensors are constrained by reliance on electrical transduction and built-in electronics. We present a circuit-free, wholly…
Heart rate (HR) estimation from photoplethysmography (PPG) signals is a key feature of modern wearable devices for health and wellness monitoring. While deep learning models show promise, their performance relies on the availability of…
The total atomization energy of a molecule is the thermochemical cognate of the heat of formation in the gas phase, its most fundamental thermochemical property. We decompose it into different components and provide a survey of them. It…
The sinoatrial-node (SAN) is a complex heterogeneous tissue that generates a stable rhythm in healthy hearts, yet a general mechanistic explanation for when and how this tissue remains stable is lacking. Although computational and…
This paper proposes a prototype of a new biofeedback training based on mathematical models of cardiovascular control. For this purpose we develop a low-cost device that is able to record and process arterial pulse wave via…
Parameterizing mathematical models of biological systems often requires fitting to stable periodic data. In cardiac electrophysiology this typically requires converging to a stable action potential through long simulations. We explore this…
We present a new algorithm for isothermal-isobaric molecular-dynamics simulation. The method uses an extended Hamiltonian with an Andersen piston combined with the Nos'e-Poincar'e thermostat, recently developed by Bond, Leimkuhler and Laird…
K-Cl is a simple system displaying all four main types of bonding, as it contains (i) metallic potassium, (ii) elemental chlorine made of covalently bonded Cl2 molecules held together by van der Waals forces, and (iii) an archetypal ionic…
The rhythmic pumping motion of the heart stands as a cornerstone in life, as it circulates blood to the entire human body through a series of carefully timed contractions of the individual chambers. Changes in the size, shape and movement…
In this paper we introduce a new mathematical model for the active contraction of cardiac muscle, featuring different thermo-electric and nonlinear conductivity properties. The passive hyperelastic response of the tissue is described by an…
This work presents a detailed description of the thermochemical non-equilibrium dissociation of diatomic molecules, and applies this theory to the case of $\rm H_2$ dissociation. The master equations are used to derive corresponding…
The nanoscale structure of molecular assemblies plays a major role in many ($\mu$)-biological mechanisms. Molecular crystals are one of the most simple of these assemblies and are widely used in a variety of applications from…
The heart is one of the most vital organs in the human body. It supplies blood and nutrients in other parts of the body. Therefore, maintaining a healthy heart is essential. As a heart disorder, arrhythmia is a condition in which the…
In the present paper, a new three-scale asymptotic homogenization method is proposed to study the electrical behavior of the cardiac tissue structure with multiple heterogeneities at two different levels. The first level is associated with…
In aluminium electrolysis cells, a ledge of frozen electrolyte is formed, attached to the sides of the cell. The control of the side ledge thickness is essential in ensuring a reasonable lifetime for the cells. Numerical modelling of the…
Electrocardiogram (ECG), a non-invasive and affordable tool for cardiac monitoring, is highly sensitive in detecting acute heart attacks. However, due to the lengthy nature of ECG recordings, numerous machine learning methods have been…