2018 March - 26 articles
Substantial progress has been achieved in the last couple of decades in computing the electronic structure of correlated materials from first principles. This progress has been driven by parallel development in theory and numerical algorithms. Theore...
Dissipative effects arise in an electronic system when it interacts with a time-dependent environment. Here, the Schrödinger theory of electrons in an electromagnetic field including dissipative effects is described from a new perspective. Dissipatio...
Global demand for energy continues to increase rapidly, due to economic and population growth, especially for increasing market economies. These lead to challenges and worries about energy security that can increase as more users need more energy res...
We use the Grand Canonical Adaptive Resolution Molecular Dynamics Technique (GC-AdResS) to examine the essential degrees of freedom necessary for reproducing the structural properties of the imidazolium class of ionic liquids. In this technique, the...
Coarse-grained molecular simulation models can provide significant insight into the complex behavior of protein systems, but suffer from an inherently distorted description of dynamical properties. We recently demonstrated that, for a heptapeptide of...
There are multiple ways in which a stochastic system can be out of statistical equilibrium. It might be subject to time-varying forcing; or be in a transient phase on its way towards equilibrium; it might even be in equilibrium without us noticing it...
Upon ligand binding or during chemical reactions the state of a molecular system changes in time. Usually we consider a finite set of (macro-) states of the system (e.g., ‘bound’ vs. ‘unbound’), although the process itself takes place in a continuous...
The recently modified Pascal function is further exploited in this paper in the design of passive analog filters. The Pascal approximation has non-equiripple magnitude, in contrast of the most well-known approximations, such as the Chebyshev approxim...
Silicon carbide (SiC) is considered as an important material for nuclear engineering due to its excellent properties. Changing the carbon content in SiC can regulate and control its elastic and thermodynamic properties, but a simulation study of the...
A localized meshless method is used to simulate 3-D atmospheric wind fields for wind energy assessment and emergency response. The meshless (or mesh-free) method with radial basis functions (RBFs) alleviates the need to create a mesh required by fini...
In this work, a 4D hyperchaotic hyperjerk system, with better results for its Lyapunov exponents and Kaplan–Yorke dimension regarding other systems of this family, as well as its circuit implementation, is presented. Hyperchaotic hyperjerk systems de...
Molecular dynamics (MD) simulations allow the investigation of the structural dynamics of biomolecular systems with unrivaled time and space resolution. However, in order to compensate for the inaccuracies of the utilized empirical force fields, it i...
Optimization methods are increasingly used to solve problems in aeronautical engineering. Typically, optimization methods are utilized in the design of an aircraft airframe or its structure. The presented study is focused on improvement of aircraft f...
The last decade has seen a continued development of better experimental techniques to measure equation-of-state (EOS) for various materials. These improvements of both static and shock-compression approaches have increased the accuracy of the EOS and...
A microwave free space reflectometry technique with swept frequency measurements for the profiling of wall structures and the detection of hidden (covered) layers has been applied to the Hagia Sophia byzantine monument. Experimental measurement resul...
Various cases of two adjacent multi-story buildings with different numbers of floors and equal or unequal foundation levels under earthquake loading and considering soil-structure interaction (SSI) are investigated. A two-dimensional model for each c...
A dynamical system submitted to holonomic constraints is Hamiltonian only if considered in the reduced phase space of its generalized coordinates and momenta, which need to be defined ad hoc in each particular case. However, specially in molecular si...
Stochastic simulation has been widely used to model the dynamics of biochemical reaction networks. Several algorithms have been proposed that are exact solutions of the chemical master equation, following the work of Gillespie. These stochastic simul...
We extend the SG4 generalized gradient approximation, developed for covalent and ionic solids with a nonlocal van der Waals functional. The resulting SG4-rVV10m functional is tested, considering two possible parameterizations, for various kinds of bu...
An existing riverine platform in Egypt, together with its pile group foundation, is analyzed under environmental loads using 3D FEM structural analysis software incorporating soil-pile interaction. The interaction between the transfer plate and the p...
In this article, the development of high-order semi-implicit interpolation schemes for convection terms on unstructured grids is presented. It is based on weighted essentially non-oscillatory (WENO) reconstructions which can be applied to the evaluat...
The adjoint approach in gradient-based optimization combined with computational fluid dynamics is commonly applied in various engineering fields. In this work, the gradients are used for the design of a two-dimensional airfoil shape, where the aim is...
Peer review is an essential part in the publication process, ensuring that Computation maintains high quality standards for its published papers.
Densely packed DNA arrays exhibit hexagonal and orthorhombic local packings, as well as a weakly first order transition between them. While we have some understanding of the interactions between DNA molecules in aqueous ionic solutions, the structura...
The objective of this study is to investigate the temporal behavior of the pressure field of a stationary dry microburst-like wind phenomenon utilizing Unsteady Reynolds-averaged Navier-Stokes (URANS) numerical simulations. Using an axisymmetric stea...
The lymphatic system is a body-wide network of lymphatic vessels and lymphoid organs. The complexity of the structural and functional organization of the lymphatic system implies the necessity of using computational modeling approaches to unravel the...
