Computation, Volume 4, Issue 1

The hydro-mechanical coupling transport process of sand production is numerically investigated with special attention paid to the bonding effect between sand grains. By coupling the lattice Boltzmann method (LBM) and the discrete element method (DEM)...

Adsorption complexes of germanium on the reconstructed Si(001)(4 × 2) surface have been simulated by the Si₉₆Ge₂Н₈₄ cluster. For Ge atoms located on the surface layer, DFT calculations (B3LYP/6-31G**) of their 3d semicore-level energies have shown a...

The flow of a viscous fluid in a plane channel is simulated numerically following the DNS approach, and using a computational code for the numerical integration of the Navier-Stokes equations implemented on a hybrid CPU/GPU computing architecture (fo...

In porous media, pore geometry and wettability are determinant factors for capillary flow in drainage or imbibition. Pores are often considered as cylindrical tubes in analytical or computational studies. Such simplification prevents the capture of p...

We reassess a method for increasing the computational accuracy of lattice Boltzmann schemes by a simple transformation of the distribution function originally proposed by Skordos which was found to give a marginal increase in accuracy in the original...

A new method to study 3D saline front advancement in coastal fractured aquifers has been presented. Field groundwater salinity was measured in boreholes of the Bari (Southern Italy) coastal aquifer with depth below water table. Then, the Ghyben-Herzb...

In this work, we present a simple decomposition scheme of the Kohn-Sham optimized orbitals which is able to provide a reduced basis set, made of localized polycentric orbitals, specifically designed for Quantum Monte Carlo. The decomposition follows...

In tissue engineering, porous biodegradable scaffolds are used as templates for regenerating required tissues. With the advances in computational tools, many modeling approaches have been considered. For example, fluid flow through porous medium can...

The chief objective of this study is the proposal design and CFD simulation of a new compacted copper wire woven fin heat exchanger and silica gel adsorbent bed used as part of an adsorption refrigeration system. This type of heat exchanger design ha...

In population genetics, information about evolutionary forces, e.g., mutation, selection and genetic drift, is often inferred from DNA sequence information. Generally, DNA consists of two long strands of nucleotides or sites that pair via the complem...

The accurate and exhaustive description of the conformational ensemble sampled by small molecules in solution, possibly at different physiological conditions, is of primary interest in many fields of medicinal chemistry and computational biology. Rec...

The editors of Computation would like to express their sincere gratitude to the following reviewers for assessing manuscripts in 2015. [...]

The effective use of partial atomic charge models is essential for such purposes in molecular computations as a simplified representation of global charge distribution in a molecule and predicting its conformational behavior. In this work, ten of the...

Modeling flow and transport in porous media requires the management of complexities related both to physical processes and to subsurface heterogeneity. A thorough approach needs a great number of spatially-distributed phenomenological parameters, whi...

In this paper, we consider a reduced computational model of methane hydrate formation in variable salinity conditions, and give details on the discretization and phase equilibria implementation. We describe three time-stepping variants: Implicit, Sem...