Library Subscription: Guest
Begell Digital Portal Begell Digital Library eBooks Journals References & Proceedings Research Collections
Atomization and Sprays

Impact factor: 1.235

ISSN Print: 1044-5110
ISSN Online: 1936-2684

Volume 28, 2018 Volume 27, 2017 Volume 26, 2016 Volume 25, 2015 Volume 24, 2014 Volume 23, 2013 Volume 22, 2012 Volume 21, 2011 Volume 20, 2010 Volume 19, 2009 Volume 18, 2008 Volume 17, 2007 Volume 16, 2006 Volume 15, 2005 Volume 14, 2004 Volume 13, 2003 Volume 12, 2002 Volume 11, 2001 Volume 10, 2000 Volume 9, 1999 Volume 8, 1998 Volume 7, 1997 Volume 6, 1996 Volume 5, 1995 Volume 4, 1994 Volume 3, 1993 Volume 2, 1992 Volume 1, 1991

Atomization and Sprays

DOI: 10.1615/AtomizSpr.v20.i7.20
pages 581-593


Brad A. Petrilla
Applied Research Laboratory, Pennsylvania State University, University Park, Pensilvania 16801, USA
Mario F Trujillo
Department of Mechanical Engineering, University of Wisconsin, Madison, Wisconsin 53706, USA
M. M. Micci
Department of Aerospace Engineering, The Pennsylvania State University, University Park, Pennsylvania, USA


The vaporization of a n-heptane (C7H16) droplet is investigated using molecular dynamics (MD). This constitutes one of the first studies of droplet vaporization employing a polyatomic molecule. A torsion potential is employed for intramolecular interactions and a truncated Lennard-Jones (2.5σ) for all intermolecular and a select number of intramolecular interactions. During each integration step the structure of the molecule is maintained by constraining bond lengths and bond angles iteratively, using the RATTLE algorithm. Initial equilibration of the liquid- and gas-phase systems is done separately using an NVT simulation; velocity rescaling is applied for both the internal and translational temperatures. Four simulations are performed on systems composed of a total of 1526, 1529, 3031, and 3041 molecules under pressures of 1 and 2 atm, respectively. This corresponds to a single-species droplet vaporization process occurring in a superheated gaseous environment. Results in terms of molecular-time-averaged forces show noticeable departures from spherical symmetry in the droplet shape. This is attributed in part to the lack of symmetry of the C7H16 molecule, which translates to manifestations at the droplet scale. The Amsterdan method is employed to investigate droplet size histories. Relatively close agreement with D2-law behavior is reported, even though the Knudsen numbers are in an intermediate regime between the kinetic theory and continuum limits.