Dissipative particle dynamics parametrisation using infinite dilution activity coefficients: the impact of bonding

IF 2.9 3区 化学 Q3 CHEMISTRY, PHYSICAL
Rachel L. Hendrikse, Carlos Amador, Mark R. Wilson
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引用次数: 0

Abstract

Dissipative particle dynamics (DPD) simulations have proven to be a valuable coarse-grained simulation technique for studying complex systems such as surfactant and polymer solutions. However, the best method to use in parametrising DPD systems is not universally agreed. One common approach is to map infinite dilution activity coefficients to the DPD simulation ‘beads’ that represent molecular fragments. However, we show that here that this approach can lead to serious errors when bonding beads together to create molecules. We show errors arise from the verlaps between bonded beads, which alters their solubility. In this article, we demonstrate how these bonding errors can be accounted for when defining DPD force fields using simple theoretical methods to account for the overlapping volumes, and we demonstrate the validity of our approach by calculating the partition coefficients for a series of solutes into two immiscible solvents.

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来源期刊
Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics 化学-物理:原子、分子和化学物理
CiteScore
5.50
自引率
9.10%
发文量
2675
审稿时长
2.0 months
期刊介绍: Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
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