TY - JOUR
T1 - Dynamics of Water Monolayers Confined by Chemically Heterogeneous Surfaces
T2 - Observation of Surface-Induced Anisotropic Diffusion
AU - Karzar Jeddi, Mehdi
AU - Romero-Vargas Castrillón, Santiago
PY - 2017/10/19
Y1 - 2017/10/19
N2 - Water present in confining geometries plays key roles in many systems of scientific and technological relevance. Prominent examples are living cells and nanofluidic devices. Despite its importance, a complete understanding of the dynamics of water in nanoscale confinement remains elusive. In this work, we use molecular dynamics (MD) simulation to investigate the diffusive dynamics of water monolayers confined in chemically heterogeneous silica slit pores. The effect of chemical heterogeneity is systematically investigated through the fraction fSiOH of randomly distributed surface sites that possess hydroxyl functional groups. Partial hydroxylation results in heterogeneous surfaces comprising nanoscale hydrophobic and hydrophilic regions. We find that the in-plane diffusivity of water increases monotonically with fSiOH; at low surface hydroxylation (fSiOH ≤ 50%), slow water dynamics arise due to the formation of icelike structures in the hydrophobic regions, while at fSiOH ≥ 75%, surface-water H-bonds in the hydrophilic regions result in faster dynamics. We show that surface patterning with ordered hydrophobic and hydrophilic "stripes" can be used to induce one-dimensional diffusion, with water diffusing through the slit pore preferentially along the direction of the hydrophilic surface patterns.
AB - Water present in confining geometries plays key roles in many systems of scientific and technological relevance. Prominent examples are living cells and nanofluidic devices. Despite its importance, a complete understanding of the dynamics of water in nanoscale confinement remains elusive. In this work, we use molecular dynamics (MD) simulation to investigate the diffusive dynamics of water monolayers confined in chemically heterogeneous silica slit pores. The effect of chemical heterogeneity is systematically investigated through the fraction fSiOH of randomly distributed surface sites that possess hydroxyl functional groups. Partial hydroxylation results in heterogeneous surfaces comprising nanoscale hydrophobic and hydrophilic regions. We find that the in-plane diffusivity of water increases monotonically with fSiOH; at low surface hydroxylation (fSiOH ≤ 50%), slow water dynamics arise due to the formation of icelike structures in the hydrophobic regions, while at fSiOH ≥ 75%, surface-water H-bonds in the hydrophilic regions result in faster dynamics. We show that surface patterning with ordered hydrophobic and hydrophilic "stripes" can be used to induce one-dimensional diffusion, with water diffusing through the slit pore preferentially along the direction of the hydrophilic surface patterns.
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U2 - 10.1021/acs.jpcb.7b07454
DO - 10.1021/acs.jpcb.7b07454
M3 - Article
C2 - 28938070
AN - SCOPUS:85032855077
SN - 1520-6106
VL - 121
SP - 9666
EP - 9675
JO - Journal of Physical Chemistry B
JF - Journal of Physical Chemistry B
IS - 41
ER -