Computation, Volume 8, Issue 4

The Lennard–Jones potential and a continuum approach can be used to successfully model interactions between various regular shaped molecules and nanostructures. For single atomic species molecules, the interaction can be approximated by assumin...

Alzheimer’s disease (AD) is a progressive neurodegenerative brain disorder. One of the important therapeutic approaches of AD is the inhibition of β-site APP cleaving enzyme-1 (BACE1). This enzyme plays a central role in the synthesis of t...

In computational seismology, receiver functions represent the impulse response for the earth structure beneath a seismic station and, in general, these are functionals that show several seismic phases in the time-domain related to discontinuities wit...

The recurrent use of databases with categorical variables in different applications demands new alternatives to identify relevant patterns. Classification is an interesting approach for the recognition of this type of data. However, there are a few a...

Many modern applications are modeled using graphs of some kind. Given a graph, reachability, that is, discovering whether there is a path between two given nodes, is a fundamental problem as well as one of the most important steps of many other algor...

Currently, an important fundamental problem of practical importance is the production of high-quality solid-phase compounds of various metals. This paper presents a theoretical model that allows one to study the diffusion process in nickel-base refra...

This paper explores the flow structure, mean/turbulent statistical characteristics of the vector field and entrainment of round jets issued from a smooth contracting nozzle at low nozzle exit velocities (1.39–6.44 m/s). The motivation of the st...

In this paper, the Combined Heat and Power Dynamic Economic Emissions Dispatch (CHPDEED) problem formulation is considered. This problem is a complicated nonlinear mathematical formulation with multiple, conflicting objective functions. The aim of th...

Put-away operations typically consist of moving products from depots to allocated storage locations using either operators or Material Handling Equipment (MHE), accounting for important operative costs in warehouses and impacting operations efficienc...

Carbon capture, utilization, and storage (CCUS) describes a set of technically viable processes to separate carbon dioxide (CO₂) from industrial byproduct streams and inject it into deep geologic formations for long-term storage. Legacy wells located...

This brief Editorial is dedicated to announcing the Special Issue “Computational Insights into Industrial Chemistry”. The Special Issue covers the most recent progress in the rapidly growing field of computational chemistry, and the appli...

Precise control of the flow rate of fluids stored in multiple tank systems is an important task in process industries. On this reason coupled tanks are considered popular paradigms in studies because they form strongly nonlinear systems that challeng...

We combined ab initio molecular dynamics with the intrinsic reaction coordinate in order to investigate the mechanisms of stability and pyrolysis of N₄ ÷ N₁₂₀ fullerene-like nitrogen cages. The stability of the cages was evaluated in terms of...

In this paper, we introduce a new dynamic model of simulation of electrocardiograms ($ECG$s) affected by pathologies starting from the well-known McSharry dynamic model for the $ECG$s without cardiac disorders. In particular, the McSharry model has been...

In this work, Monte Carlo simulations of magnetic properties of thin films, including the influence of an external pressure, are presented. These simulations were developed using a Hamiltonian composed by terms that represent the exchange interaction...

Computational fluid dynamic (CFD) has been increasingly exploited for the design and optimization of (bio)chemical processes. Validation is a crucial part of any modeling application. In CFD, when validation is done, complex and expensive techniques...

Explicit expressions are obtained for sensitivity coefficients to separately estimate temperature-dependent thermophysical properties, such as specific heat and thermal conductivity, in two-dimensional inverse transient heat conduction problems for b...

The k-means problem is one of the most popular models in cluster analysis that minimizes the sum of the squared distances from clustered objects to the sought cluster centers (centroids). The simplicity of its algorithmic implementation encourages re...

The presented work is devoted to isocyanate synthesis by the thermal decomposition of carbamates model. The work describes the existing isocyanate-obtaining processes and the main problems in the study of isocyanate synthesis by the thermal decomposi...

Quadratic programming problems (QPs) frequently appear in control engineering. For use on embedded platforms, a QP solver implementation is required in the programming language C. A new solver for quadratic optimization problems, EmbQP, is described,...

The presented work is devoted to reactions of obtaining 4,4’-Diaminodiphenylmethane (MDA) in the presence of a catalyst model. The work describes the importance of studying the MDA obtaining process and the possibility of the cellular automata...

Biomass is one of the most widespread and accessible energy source and steam gasification is one of the most important processes to convert biomass into combustible gases. However, to date the difference of results between the main models used to pre...

Understanding the characteristics of public attention and sentiment is an essential prerequisite for appropriate crisis management during adverse health events. This is even more crucial during a pandemic such as COVID-19, as primary responsibility o...

We propose a method to parallelize a 3D incompressible Navier–Stokes solver that uses a fully implicit fractional-step method to simulate sediment transport in prismatic channels. The governing equations are transformed into generalized curvili...