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From Modeling Nanoparticle–Membrane Interactions toward Nanotoxicology
Published in Agnieszka Gajewicz, Tomasz Puzyn, Computational Nanotoxicology, 2019
Karandeep Singh, Qingfen Yu, Sabyasachi Dasgupta, Gerhard Gompper, Thorsten Auth
Models for nanoparticle–membrane interactions can be chemically specific for a particular system or generic for systematic studies of specific descriptors, such as nanoparticle shape and size. Computational studies using a chemically specific model often involve atomistic or coarse-grained molecular dynamics simulations. In particular for systems with large nanoparticles, such calculations require a significant amount of computational resources. Therefore, systematic studies for large nanoparticles are usually not feasible using chemically specific approaches. Instead, generic approaches are required.
Dissociation effect of non-covalent bond for morphological behavior of triblock copolymers: a dissipative particle dynamics study
Published in Chemical Engineering Communications, 2021
The DPD method (Español and Warren 1995; Groot and Warren 1997; Hoogerbrugge and Koelman 1992; Kong et al. 1994) was employed to study the self–assembly of the ABA (5:10:5) triblock polymer with one non-covalent bond (Figure 3a). This computational method enables the molecular simulation to be reproduced on a wide time and length scales because only the motion of coarse-grained beads (composed of a group of molecules) is simulated. Newton’s equation of motion for bead i is given by where m is the mass of a bead, v is the velocity, is the conservative force, is the dissipative force, and is the pairwise random force.
Single liquid crystalline dendrimer under smectic-like mean field
Published in Liquid Crystals, 2018
Zerihun G. Workineh, Addis Mekonnen
Different models for common dendrimers (isolated and confined) [33–36], liquid crystal dendrimers [15–19] and dendronised polymers [37–39] have been proposed and used for computer simulation studies of their properties. These models can be either detailed atomistic or coarse-grained ones. In the former models, detailed interaction potentials between individual atoms (molecules) should be considered, rendering them computationally expensive models. On the other hand, in coarse-grained models, groups of atoms are represented as united interacting sites, preserving at the same time the architectural characteristics of the dendrimer.