Modelling and Simulation in Life and Materials Sciences
Browse by
Recent Submissions

Adaptive multistage integration schemes for Hamiltonian Monte Carlo
(20240126)Hamiltonian Monte Carlo (HMC) is a powerful tool for Bayesian statistical inference due to its potential to rapidly explore high dimensional state space, avoiding the random walk behavior typical of many Markov Chain Monte ... 
Reducing Model Complexity by Means of the Optimal Scaling: Population Balance Model for Latex Particles Morphology Formation.
(20230415)Rational computeraided design of multiphase polymer materials is vital for rapid progress in many important applications, such as: diagnostic tests, drug delivery, coatings , additives for constructing materials, cosmetics, ... 
The crystal chemistry and reactivity of ternary Na2Fe3Cl8 from the NaClFeCl2 system and its potential application as coating layer for cathode in sodium ion batteries
(20231215)This report explores theoretical and experimental methods to characterize the ternary phases arising from the NaCl + FeCl2 system at both low (150 °C) and high temperatures (550 °C), through milling and evaporation processing ... 
A Novel Mathematical Approach for Analysis of Integrated Cell–Patient Data Uncovers a 6Gene Signature Linked to Endocrine Therapy Resistance
(20231109)A significant number of breast cancers develop resistance to hormone therapy. This progression, while posing a major clinical challenge, is difficult to predict. Despite important contributions made by cell models and ... 
BayFlux: A Bayesian Method to Quantify Metabolic Fluxes and their Uncertainty at the Genome Scale.
(20231110)Metabolic fluxes, the number of metabolites traversing each biochemical reaction in a cell per unit time, are crucial for assessing and understanding cell function. 13C Metabolic Flux Analysis (13C MFA) is considered to ... 
Anion Trapping and Ionic Conductivity Enhancement in PEOBased Composite PolymerLi<inf>7</inf>La<inf>3</inf>Zr<inf>2</inf>O<inf>12</inf> Electrolytes: The Role of the Garnet Li Molar Content
(20230613)The successful development of allsolidstate batteries will provide solutions for many problems facing current Liion batteries, such as high flammability, limited energy density, poor cyclability and low cation transference ... 
A HighQuality GenomeScale Model for Rhodococcus opacus Metabolism
(2023)Rhodococcus opacus is a bacterium that has a high tolerance to aromatic compounds and can produce significant amounts of triacylglycerol (TAG). Here, we present iGR1773, the first genomescale model (GSM) of R. opacus PD630 ... 
Impact of Glucose on the Nanostructure and Mechanical Properties of CalciumAlginate Hydrogels
(20220201)Alginate is a polysaccharide obtained from brown seaweed that is widely used in food, pharmaceutical, and biotechnological applications due to its versatility as a viscosifier and gelling agent. Here, we investigated the ... 
Coupled stochastic systems of Skorokhod type: wellposedness of a mathematical model and its applications
(2022)Population dynamics with complex biological interactions, accounting for uncertainty quantification, is critical for many application areas. However, due to the complexity of biological systems, the mathematical formulation ... 
Effects of noise on leaky integrateandfire neuron models for neuromorphic computing applications
(2022)Artificial neural networks (ANNs) have been extensively used for the description of problems arising from biological systems and for constructing neuromorphic computing models. The third generation of ANNs, namely, ... 
Effects of random inputs and shortterm synaptic plasticity in a LIF conductance model for working memory applications
(2022)Working memory (WM) has been intensively used to enable the temporary storing of information for processing purposes, playing an important role in the execution of various cognitive tasks. Recent studies have shown that ... 
Nonlocal Models in the Analysis of Brain Neurodegenerative Protein Dynamics with Application to Alzheimer's Disease
(2021)It is well known that today nearly one in six of the world’s population has to deal with neurodegenerative disorders. While a number of medical devices have been developed for the detection, prevention, and treatments of ... 
Partition Constant of Binary Mixtures for the Equilibrium between a Bulk and a Confined Phase
(20220915)It is wellknown that the thermodynamic, kinetic and structural properties of fluids, and in particular of water and its solutions, can be drastically affected in nanospaces. A possible consequence of nanoscale confinement ... 
Existence, Uniqueness, and Numerical Modeling of Wine Fermentation Based on IntegroDifferential Equations
(2022)Predictive modeling is key for saving time and resources in manufacturing processes such as fermentation arising in food and chemical manufacturing. To make reliable predictions, realistic models representing the most ... 
Numerical Regge pole analysis of resonance structures in statetostate reactive differential cross sections
(20220419)This is the third (and the last) code in a collection of three programs [Sokolovski et al. (2011), Akhmatskaya et al. (2014)] dedicated to the analysis of numerical data, obtained in an accurate simulation of an atomdiatom ... 
On the interfacial lithium dynamics in Li7La3Zr2O12:poly(ethylene oxide) (LiTFSI) composite polymerceramic solid electrolytes under strong polymer phase confinement
(20220527)A better molecularlevel understanding of Li+ diffusion through ceramic/polymer interfaces is key to designing highperformance composite solidstate electrolytes for allsolidstate batteries. By considering as a case ... 
Wigner's friends, tunnelling times and Feynman's "only mystery of quantum mechanics"
(20220113)Recent developments in elementary quantum mechanics have seen a number of extraordinary claims regarding quantum behaviour, and even questioning internal consistency of the theory. These are, we argue, different disguises ... 
The topology of higherorder complexes associated with brain hubs in human connectomes
(20201201)Higherorder connectivity in complex systems described by simplexes of different orders provides a geometry for simplexbased dynamical variables and interactions. Simplicial complexes that constitute a functional geometry ... 
Tunnelling times, Larmor clock, and the elephant in the room
(20210511)A controversy surrounding the “tunnelling time problem” stems from the seeming inability of quantum mechanics to provide, in the usual way, a definition of the duration a particle is supposed to spend in a given region of ... 
Multiscale Modelling and Simulation of Advanced Battery Materials
(2021)Development of efficient strategies for the rational design of materials involved in the production and storage of renewable energy is essential for accelerating the transition to a lowcarbon economy. To contribute to ...