Large-scale molecular dynamics simulations of alkanethiol self-assembled monolayers

The Journal of Chemical Physics
Satyavani VemparalaPriya Vashishta

Abstract

Large-scale molecular dynamics simulations of self-assembled alkanethiol monolayer systems have been carried out using an all-atom model involving a million atoms to investigate their structural properties as a function of temperature, lattice spacing, and molecular chain length. Our simulations show that the alkanethiol chains of 13-carbons tilt from the surface normal by a collective angle of 25 degrees along next-nearest-neighbor direction at 300 K. The tilt structure of 13-carbon alkanethiol system is found to depend strongly on temperature and exhibits hysteresis. At 350 K the 13-carbon alkanethiol system transforms to a disordered phase characterized by small collective tilt angle, flexible tilt direction, and random distribution of backbone planes. The tilt structure also depends on lattice spacing: With increasing lattice spacing a the tilt angle increases rapidly from a nearly zero value at a=4.7 A to as high as 34 degrees at a=5.3 A at 300 K for 13-carbon alkanethiol system. Finally, the effects of the molecular chain length on the tilt structure are significant at high temperatures.

References

May 25, 1987·Physical Review Letters·P DuttaS Ehrlich

❮ Previous
Next ❯

Citations

Feb 11, 2015·Langmuir : the ACS Journal of Surfaces and Colloids·Juan Manuel CastilloHans Hasse
Dec 31, 2016·Langmuir : the ACS Journal of Surfaces and Colloids·Anton IakovlevMarcus Müller
Apr 24, 2010·The Journal of Physical Chemistry. B·F GoujonP Malfreyt
Oct 17, 2009·The Journal of Physical Chemistry. B·Wen-Yang ChangChun-Nan Fang
Apr 17, 2008·Langmuir : the ACS Journal of Surfaces and Colloids·J Matthew D LaneGary S Grest
Dec 4, 2008·Langmuir : the ACS Journal of Surfaces and Colloids·G GannonD Thompson
Oct 25, 2008·The Journal of Physical Chemistry. B·Christopher GeorgeYong-Hoon Kim
May 20, 2009·Langmuir : the ACS Journal of Surfaces and Colloids·F GoujonP Malfreyt
Jul 26, 2006·The Journal of Physical Chemistry. B·Alexei S LagutchevDana D Dlott
Jul 26, 2006·The Journal of Physical Chemistry. B·James E Patterson, Dana D Dlott
May 28, 2020·Journal of Chemical Information and Modeling·Yue ZhaoPranav Shrotriya
May 29, 2020·Langmuir : the ACS Journal of Surfaces and Colloids·Md Symon Jahan SajibTao Wei
Nov 17, 2011·Langmuir : the ACS Journal of Surfaces and Colloids·Igal LevineAyelet Vilan
Jul 22, 2018·The Journal of Physical Chemistry. B·Eric Schulze, Matthias Stein
Jun 28, 2019·Langmuir : the ACS Journal of Surfaces and Colloids·Pratiti Bhadra, Shirley W I Siu
Aug 4, 2006·The Journal of Physical Chemistry. B·Douglas L Irving, Donald W Brenner

❮ Previous
Next ❯

Related Concepts

Related Feeds

Antifungals

An antifungal, also known as an antimycotic medication, is a pharmaceutical fungicide or fungistatic used to treat and prevent mycosis such as athlete's foot, ringworm, candidiasis, cryptococcal meningitis, and others. Discover the latest research on antifungals here.

Antifungals (ASM)

An antifungal, also known as an antimycotic medication, is a pharmaceutical fungicide or fungistatic used to treat and prevent mycosis such as athlete's foot, ringworm, candidiasis, cryptococcal meningitis, and others. Discover the latest research on antifungals here.