PMID- 37161599
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20230525
LR  - 20230525
IS  - 1744-6848 (Electronic)
IS  - 1744-683X (Linking)
VI  - 19
IP  - 20
DP  - 2023 May 24
TI  - A many-body dissipative particle dynamics parametrisation scheme to study 
      behaviour at air-water interfaces.
PG  - 3590-3604
LID - 10.1039/d3sm00276d [doi]
AB  - 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 experimental surface tensions and chemical potentials. This allows 
      us to obtain the correct surface and mixing behaviours of complex, multicomponent 
      systems. The methodology is tested by modelling the behaviour of nonionic 
      polyoxyethylene alkyl ether surfactants at an air/water interface. In particular, 
      the influence of the number of ethylene oxide units in the surfactant head group 
      is investigated. We find good agreement with many experimentally obtained 
      parameters, such as minimum surface area per molecule; and a decrease in the 
      surface tension with increasing surfactant surface density. Moreover, we observe 
      an orientational transition, from surfactants lying directly on the water surface 
      at low surface coverage, to surfactants lying parallel or tilted with respect to 
      the surface normal at high surface coverage. The parametrisation scheme is also 
      extended to cover the zwitterionic surfactant lauryldimethylamine oxide (LDAO), 
      where we provide good predictions for the surface tension at maximum surface 
      coverage. Here, if we exceed this coverage, we are able to demonstrate the 
      spontaneous production of micelles from the surface surfactant layer.
FAU - Hendrikse, Rachel L
AU  - Hendrikse RL
AUID- ORCID: 0000-0002-9788-090X
AD  - Department of Chemistry, Durham University, Durham, DH1 3LE, UK. 
      rachel.hendrikse@durham.ac.uk.
FAU - Amador, Carlos
AU  - Amador C
AD  - Department of Chemistry, Durham University, Durham, DH1 3LE, UK. 
      rachel.hendrikse@durham.ac.uk.
FAU - Wilson, Mark R
AU  - Wilson MR
AUID- ORCID: 0000-0001-6413-2780
AD  - Department of Chemistry, Durham University, Durham, DH1 3LE, UK. 
      rachel.hendrikse@durham.ac.uk.
LA  - eng
PT  - Journal Article
DEP - 20230524
PL  - England
TA  - Soft Matter
JT  - Soft matter
JID - 101295070
SB  - IM
EDAT- 2023/05/10 06:42
MHDA- 2023/05/10 06:43
CRDT- 2023/05/10 04:02
PHST- 2023/05/10 06:43 [medline]
PHST- 2023/05/10 06:42 [pubmed]
PHST- 2023/05/10 04:02 [entrez]
AID - 10.1039/d3sm00276d [doi]
PST - epublish
SO  - Soft Matter. 2023 May 24;19(20):3590-3604. doi: 10.1039/d3sm00276d.