DL_MESO_DPD: development and use of mesoscale modelling software

Abstract

dl meso is a highly-scalable general purpose software package for mesoscale modelling. Created and developed at Daresbury Laboratory for the UK Collaborative Computational Project CCP5, it was intended to be a companion package to the flagship molecular dynamics code dl poly. One of dl meso's component codes, dl meso dpd, is based on dissipative particle dynamics, a mesoscale modelling technique with many similarities to classical molecular dynamics. While this code and dl poly were created with different applications in mind, they share a significant amount of functionality and development history. This article gives an overview on how dl meso dpd has been developed, including its shared history with dl polyand information on its current performance, and a selection of applications for which the code has been used.

Rhamnolipid Biosurfactants for Oil Recovery: Salt Effects on the Structural Properties Investigated by Mesoscale Simulations

“…Dissipative particle dynamics employed in this work is based on the development by Groot and Warren . The theoretical background of the method and the force field can be found in refs , , − . A simulation system is composed of highly populated coarse-grained (CG) beads, usually at the density of 3. , Each bead represents several solvent molecules or a fragment of chain molecules.…”

“…To avoid the divergence of system energy while computing electrostatic potential with the soft-cored DPD forces (eq ), the point charges located at the bead center are smeared by an exponential function . Detailed formulas can be found in the Supporting Information of ref and the user manual of DL_MESO software. , The parameters for long-range electrostatic interactions are given in Table , including the real-space convergence parameter α, the reciprocal space range k -vectors, and the maximum β-spline order. These parameters are chosen based on the examination in ref , where the relative errors in calculating electrostatic energies are below 1%.…”

“…The simulations in this work are performed using version 2.7 revision 8 of the DL_MESO , DPD program. The cubic simulation box length equals 30 r c ., which corresponds to 19.4 nm based on the top-down mapping .…”

The Relationship between Wormlike Micelle Scission Free Energy and Micellar Composition: The Case of Sodium Lauryl Ether Sulfate and Cocamidopropyl Betaine

“…All simulations investigating the phase behavior of SLES/CAPB mixed surfactant systems were performed in NVT ensemble using DL_MESO mesoscale simulation package, and all the systems were simulated in a cubic box with volume of 64 × 10 3 DPD unit length. Slater-type charge smearing was applied to the systems, as in previous works. , For Slater-type charge smearing, the charge is represented by where Γ is given in eq and λ s = 1.076 is the decay length of the charge. , We confirm that the two charge smearing representations, that is the Gaussian-type in eq and Slater-type in eq , give the same phase behavior and do not affect the results (see the Supporting Information).…”

“…Mixed Surfactant Phase Behavior. All simulations investigating the phase behavior of SLES/CAPB mixed surfactant systems were performed in NVT ensemble using DL_MESO mesoscale simulation package, 57 and all the systems were simulated in a cubic box with volume of 64 × 10 3 DPD unit length. Slater-type charge smearing was applied to the systems, as in previous works.…”