Abstract
We investigate the mechanism of a typical kinetic hydrate inhibitor (KHI), polyvinylcaprolactam (PVCap), which has been applied to prevent hydrate plugs from forming in gas pipe lines, using molecular dynamics simulations of crystal growth of ethylene oxide hydrate. Water-soluble ethylene oxide is chosen as a guest species to avoid problems associated with the presence of the gas phase in the simulation cell such as slow crystal growth. A PVCap dodecamer adsorbs irreversibly on the hydrate surface which grows at supercooling of 3 K when the hydrophobic part of two pendent groups are trapped in open cages at the surface. The amide hydrogen bonds make no contribution to the adsorption. PVCap can adsorb on various crystallographic planes of sI hydrate. This is in contrast to antifreeze proteins, each of which prefers a specific plane of ice. The trapped PVCap gives rise to necessarily the concave surface of the hydrate. The crystal growth rate decreases with increasing surface curvature, indicating that the inhibition by PVCap is explained by the Gibbs-Thomson effect.
| Original language | English |
|---|---|
| Pages (from-to) | 3396-3406 |
| Number of pages | 11 |
| Journal | Journal of Physical Chemistry B |
| Volume | 122 |
| Issue number | 13 |
| DOIs | |
| Publication status | Published - Apr 5 2018 |
Fingerprint
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films
- Materials Chemistry
Cite this
Adsorption of Kinetic Hydrate Inhibitors on Growing Surfaces : A Molecular Dynamics Study. / Yagasaki, Takuma; Matsumoto, Masakazu; Tanaka, Hideki.
In: Journal of Physical Chemistry B, Vol. 122, No. 13, 05.04.2018, p. 3396-3406.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Adsorption of Kinetic Hydrate Inhibitors on Growing Surfaces
T2 - A Molecular Dynamics Study
AU - Yagasaki, Takuma
AU - Matsumoto, Masakazu
AU - Tanaka, Hideki
PY - 2018/4/5
Y1 - 2018/4/5
N2 - We investigate the mechanism of a typical kinetic hydrate inhibitor (KHI), polyvinylcaprolactam (PVCap), which has been applied to prevent hydrate plugs from forming in gas pipe lines, using molecular dynamics simulations of crystal growth of ethylene oxide hydrate. Water-soluble ethylene oxide is chosen as a guest species to avoid problems associated with the presence of the gas phase in the simulation cell such as slow crystal growth. A PVCap dodecamer adsorbs irreversibly on the hydrate surface which grows at supercooling of 3 K when the hydrophobic part of two pendent groups are trapped in open cages at the surface. The amide hydrogen bonds make no contribution to the adsorption. PVCap can adsorb on various crystallographic planes of sI hydrate. This is in contrast to antifreeze proteins, each of which prefers a specific plane of ice. The trapped PVCap gives rise to necessarily the concave surface of the hydrate. The crystal growth rate decreases with increasing surface curvature, indicating that the inhibition by PVCap is explained by the Gibbs-Thomson effect.
AB - We investigate the mechanism of a typical kinetic hydrate inhibitor (KHI), polyvinylcaprolactam (PVCap), which has been applied to prevent hydrate plugs from forming in gas pipe lines, using molecular dynamics simulations of crystal growth of ethylene oxide hydrate. Water-soluble ethylene oxide is chosen as a guest species to avoid problems associated with the presence of the gas phase in the simulation cell such as slow crystal growth. A PVCap dodecamer adsorbs irreversibly on the hydrate surface which grows at supercooling of 3 K when the hydrophobic part of two pendent groups are trapped in open cages at the surface. The amide hydrogen bonds make no contribution to the adsorption. PVCap can adsorb on various crystallographic planes of sI hydrate. This is in contrast to antifreeze proteins, each of which prefers a specific plane of ice. The trapped PVCap gives rise to necessarily the concave surface of the hydrate. The crystal growth rate decreases with increasing surface curvature, indicating that the inhibition by PVCap is explained by the Gibbs-Thomson effect.
UR - http://www.scopus.com/inward/record.url?scp=85044101414&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85044101414&partnerID=8YFLogxK
U2 - 10.1021/acs.jpcb.7b10356
DO - 10.1021/acs.jpcb.7b10356
M3 - Article
AN - SCOPUS:85044101414
VL - 122
SP - 3396
EP - 3406
JO - Journal of Physical Chemistry B Materials
JF - Journal of Physical Chemistry B Materials
SN - 1520-6106
IS - 13
ER -