Browsing Modelling and Simulation in Life and Materials Sciences by Title
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Constant pressure hybrid Monte Carlo simulations in GROMACS
(20141231)Adaptation and implementation of the Generalized Shadow Hybrid Monte Carlo (GSHMC) method for molecular simulation at constant pressure in the NPT ensemble are discussed. The resulting method, termed NPTGSHMC, combines ... 
Corrections to finitesize scaling in the $\varphi^4$ model on square lattices
(20160101)Corrections to scaling in the twodimensional (2D) scalar (Formula presented.) model are studied based on nonperturbative analytical arguments and Monte Carlo (MC) simulation data for different lattice sizes L ((Formula ... 
Coupled Electromechanical Behavior of Microtubules
(2019)n this contribution, the coupled electromechanical behavior of the microtubules has been systematically investigated utilizing a continuumbased finite element framework. A threedimensional computational model of a mi ... 
Coupled magnetothermoelectromechanical effects and electronic properties of quantum dots
(20131231)For the first time, we systemically analyze the influence of magnetothermoelectromechanical effects on the band structure calculations by using the fully coupled model. We focus on three different types of quantum dots ... 
Coupled thermoelectromechanical models for thermal ablation of biological tissues and heat relaxation time effects
(2019)Thermal ablation is a widely applied electrosurgical process in medical treatment of soft biological tissues. Numerical modeling and simulations play an important role in prediction of temperature distribution and ... 
Crystal growth as an excitable medium
(20121231)Crystal growth has been widely studied for many years, and, since the pioneering work of Burton, Cabrera and Frank, spirals and target patterns on the crystal surface have been understood as forms of tangential crystal ... 
Density Estimation by Monte Carlo and QuasiMonte Carlo
(2021)Estimating the density of a continuous random variable $X$ has been studied extensively in statistics, in the setting where $n$ independent observations of $X$ are given a priori and one wishes to estimate the density from ... 
Dynamic modeling of the morphology of latex particles with in situ formation of graft copolymer
(20121231)Modification of the polymerpolymer interfacial tension is a way to tailormake particle morphology of waterborne polymerpolymer hybrids. This allows achieving a broader spectrum of application properties and maximizing ... 
Dynamic modeling of the morphology of multiphase waterborne polymer particles
(20131231)Multiphase waterborne polymer particles provide advantages in more demanding applications, and their performance depends on particle morphology. Currently, no dynamic model for the prediction of the development of the ... 
Electrochemical Potential Derived from Atomic Cluster Structures
(20160101)Based on the atomic cluster structures and free electron approximation model, it is revealed that the electrochemical potential (ECP) for the system of interest is proportional to the reciprocal of atomic cluster radius ... 
Enhancing sampling in atomistic simulations of solid state materials for batteries: a focus on olivine NaFePO$_4$
(20170307)The study of ion transport in electrochemically active materials for energy storage systems requires simulations on quantum, atomistic and mesoscales. The methods accessing these scales not only have to be effective but ... 
Enhancing Sampling in Computational Statistics Using Modified Hamiltonians
(20161115)The Hamiltonian Monte Carlo (HMC) method has been recognized as a powerful sampling tool in computational statistics. In this thesis, we show that performance of HMC can be dramatically improved by replacing Hamiltonians ... 
An even simpler understanding of quantum weak values
(201801)We explain the properties and clarify the meaning of quantum weak values using only the basic notions of elementary quantum mechanics. 
Excitation of plasmons in a twodimensional electron gas with defects by microwaves: Wakefield method
(20111231)We develop an analytical method to find plasmons generated by microwaves in a twodimensional electron gas with defects. The excitations are expressed in terms of the wake field of a charged particle moving in plasma. The ... 
The Experiment Data Depot: A WebBased Software Tool for Biological Experimental Data Storage, Sharing, and Visualization
(20170930)Although recent advances in synthetic biology allow us to produce biological designs more efficiently than ever, our ability to predict the end result of these designs is still nascent. Predictive models require large ... 
Exploring Liion conductivity in cubic, tetragonal and mixedphase Alsubstituted Li7La3Zr2O12 using atomistic simulations and effective medium theory
(20190815)Garnet Li7La3Zr2O12 (LLZO) is a promising solid electrolyte candidate for solidstate Liion batteries, but at room temperature it crystallizes in a poorly Liion conductive tetragonal phase. To this end, partial substitution ... 
Extracting Smatrix poles for resonances from numerical scattering data: TypeII Padé reconstruction
(20111231)We present a FORTRAN 77 code for evaluation of resonance pole positions and residues of a numerical scattering matrix element in the complex energy (CE) as well as in the complex angular momentum (CAM) planes. Analytical ... 
FluxEnabled Exploration of the Role of Sip1 in Galactose Yeast Metabolism
(20170531)13C metabolic flux analysis (13C MFA) is an important systems biology technique that has been used to investigate microbial metabolism for decades. The heterotrimer Snf1 kinase complex plays a key role in the preference ... 
From chemical gardens to chemobrionics
(20151231)Chemical gardens in laboratory chemistries ranging from silicates to polyoxometalates, in applications ranging from corrosion products to the hydration of Portland cement, and in natural settings ranging from hydrothermal ... 
Functional Geometry of Human Connectomes
(201908)Mapping the brain imaging data to networks, where nodes represent anatomical brain regions and edges indicate the occurrence of fiber tracts between them, has enabled an objective graphtheoretic analysis of human connectomes. ...