Computational modeling of microstructure

Many materials such as martensitic or ferromagnetic crystals are observed to be in metastable states exhibiting a fine-scale, structured spatial oscillation called microstructure; and hysteresis is observed as the temperature, boundary forces, or external magnetic field changes. We have developed a numerical analysis of microstructure and used this theory to construct numerical methods that have been used to compute approximations to the deformation of crystals with microstructure

FNAS computational modeling

Numerical calculations of the electronic properties of liquid II-VI semiconductors, particularly CdTe and ZnTe were performed. The measured conductivity of these liquid alloys were modeled by assuming that the dominant temperature effect is the increase in the number of dangling bonds with increasing temperature. For low to moderate values of electron correlation, the calculated conductivity as a function of dangling bond concentration closely follows the measured conductivity as a function of temperature. Both the temperature dependence of the chemical potential and the thermal smearing in region of the Fermi surface have a large effect on calculated values of conductivity

Computational modeling of hydrogel cross‐linking based on reaction‐diffusion theory

Alginate-based hydrogel is widely used as bio-ink in 3D bioprinting. For producing the bio-ink and stabilizing the polymer network, the hydrogel shall undergo a gelation process which can be obtained by adding an ionic cross-linker agent, such as Calcium ions for alginate. The diffusion of the crosslinker in the alginate stabilizes the polymeric network thanks to the reaction of Calcium ions with alginate monomers. This work presents a reaction-diffusion computational model of the gelation mechanism in alginate hydrogels. The coupled chemical system is solved using finite element discretizations considering the inhomogeneous evolution of the gelation process in time and space

Computational modeling of acute myocardial infarction

This is an Accepted Manuscript of an article published by Taylor & Francis Group in Computer Methods in Biomechanics and Biomedical Engineering on October, 2016, available online at: http://www.tandfonline.com/10.1080/10255842.2015.1105965Myocardial infarction, commonly known as heart attack, is caused by reduced blood supply and damages the heart muscle because of a lack of oxygen. Myocardial infarction initiates a cascade of biochemical and mechanical events. In the early stages, cardiomyocytes death, wall thinning, collagen degradation, and ventricular dilation are the immediate consequences of myocardial infarction. In the later stages, collagenous scar formation in the infarcted zone and hypertrophy of the non-infarcted zone are auto-regulatory mechanisms to partly correct for these events. Here we propose a computational model for the short-term adaptation after myocardial infarction using the continuum theory of multiplicative growth. Our model captures the effects of cell death initiating wall thinning, and collagen degradation initiating ventricular dilation. Our simulations agree well with clinical observations in early myocardial infarction. They represent a first step toward simulating the progression of myocardial infarction with the ultimate goal to predict the propensity toward heart failure as a function of infarct intensity, location, and size.Peer ReviewedPostprint (author's final draft

Computational Modeling of Culture's Consequences

This paper presents an approach to formalize the influence of culture on the decision functions of agents in social simulations. The key components are (a) a definition of the domain of study in the form of a decision model, (b) knowledge acquisition based on a dimensional theory of culture, resulting in expert validated computational models of the influence of single dimensions, and (c) a technique for integrating the knowledge about individual dimensions. The approach is developed in a line of research that studies the influence of culture on trade processes. Trade is an excellent subject for this study of culture’s consequences because it is ubiquitous, relevant both socially and economically, and often increasingly cross-cultural in a globalized world