[HTML][HTML] The surface site interaction point approach to non-covalent interactions
MC Storer, CA Hunter - Chemical Society Reviews, 2022 - pubs.rsc.org
The functional properties of molecular systems are generally determined by the sum of many
weak non-covalent interactions, and therefore methods for predicting the relative …
weak non-covalent interactions, and therefore methods for predicting the relative …
Self-assembly, interfacial properties, interactions with macromolecules and molecular modelling and simulation of microbial bio-based amphiphiles (biosurfactants). A …
Chemical surfactants are omnipresent in consumer products, but they are the subject of
environmental concerns. For this reason, the complete replacement of petrochemical …
environmental concerns. For this reason, the complete replacement of petrochemical …
Stochastic optimal control of mesostructure of supramolecular assemblies using dissipative particle dynamics and dynamic programming with experimental validation
The self-assembly process, where molecules form complex structures through interaction
forces, has broad applications in various fields. However, controlling the dynamics of self …
forces, has broad applications in various fields. However, controlling the dynamics of self …
[HTML][HTML] Recent advances in particle-based simulation of surfactants
We review the recent literature on particle-based simulation of surfactants, focusing on key
methodological developments in the areas of surfactant self-assembly, micelle formation …
methodological developments in the areas of surfactant self-assembly, micelle formation …
[HTML][HTML] DPD Simulation on the Transformation and Stability of O/W and W/O Microemulsions
M Li, H Zhang, Z Wu, Z Zhu, X Jia - Molecules, 2022 - mdpi.com
The dissipative particle dynamics simulation method is adopted to investigate the
microemulsion systems prepared with surfactant (H1T1), oil (O) and water (W), which are …
microemulsion systems prepared with surfactant (H1T1), oil (O) and water (W), which are …
Translation of chemical structure into dissipative particle dynamics parameters for simulation of surfactant self-assembly
Dissipative particle dynamics (DPD) can be used to simulate the self-assembly properties of
surfactants in aqueous solutions, but in order to simulate a new compound, a large number …
surfactants in aqueous solutions, but in order to simulate a new compound, a large number …
Critical micelle concentrations in surfactant mixtures and blends by simulation
We explore the use of coarse-grained dissipative particle dynamics simulations to predict
critical micelle concentrations (CMCs) in polydisperse surfactant mixtures and blends. By …
critical micelle concentrations (CMCs) in polydisperse surfactant mixtures and blends. By …
[HTML][HTML] A many-body dissipative particle dynamics parametrisation scheme to study behaviour at air–water interfaces
RL Hendrikse, C Amador, MR Wilson - Soft Matter, 2023 - pubs.rsc.org
In this article, we present a general parametrisation scheme for many-body dissipative
particle dynamics (MDPD). The scheme is based on matching model components to …
particle dynamics (MDPD). The scheme is based on matching model components to …
Investigation on the preparation of coal slime flotation microemulsion collector: A combination of experimental and simulation method
M He, J Wang, J Niu, H Lyu, L Sun, X You, L Li… - Fuel, 2024 - Elsevier
Microemulsion collector is a new type of highly efficient collector for coal slime flotation, but
the research on their formulation is complexity and time-consuming, which restricts the …
the research on their formulation is complexity and time-consuming, which restricts the …
[HTML][HTML] Investigating anionic surfactant phase diagrams using dissipative particle dynamics: development of a transferable model
Dissipative particle dynamics (DPD) provides a powerful coarse-grained simulation
technique for the study of a wide range of soft matter systems. Here, we investigate the …
technique for the study of a wide range of soft matter systems. Here, we investigate the …