Molecular Configurations and Solvation Forces in Confined Alkane Films

1998 ◽  
Vol 543 ◽  
Author(s):  
Jee-Ching Wang ◽  
Kristen A. Fichthorn
Keyword(s):  
Molecular Dynamics ◽  
Surface Forces ◽  
Confined Fluids ◽  
Surface Separation ◽  
Lennard Jones ◽  
Alkane Films ◽  
Dynamics Simulations ◽  
Solvation Forces ◽  
Force Profiles ◽  
Alkyl Tail

AbstractWe review the results of two studies [1,2] aimed at clarifying the surface forces of con fined fluids. In the first study [1], molecular-dynamics simulations are used to study the influence of chain branching on the molecular configurations of alkane films physically adsorbed on a solid surface. The symmetric n-decane molecules exhibit strong layering, while t-butyl-hexane films have a novel pillared-layered structure, in which a few randomly distributed molecules orient themselves with the t-butyl end near the surface and the alkyl tail perpendicular to the surface. These molecules are surrounded by parallel, layered molecules. In the second study [2], we outline the development of a new NP‖AT ensemble method, with advantages for simulating confined fluids. For confined Lennard-Jones particles simulated with the new method, clear oscillatory solvation-force profiles and step-like dependencies of the number of confined molecules on surface separation were observed. As the parallel pressure increases, the oscillations in solvation forces are enhanced and tend to become repulsive.

Multicanonical Molecular Dynamics Simulation Study of the Liquid-Solid and Solid-Solid Transitions in Lennard-Jones Clusters

2011 ◽  
Author(s):  
Toshihiro Kaneko ◽  
Kenji Yasuoka ◽  
Ayori Mitsutake ◽  
Xiao Cheng Zeng
Keyword(s):  
Molecular Dynamics ◽  
Heat Capacity ◽  
Transition Temperature ◽  
Peak Position ◽  
Temperature Curve ◽  
Dynamics Simulation ◽  
Lennard Jones ◽  
Dynamics Simulations ◽  
First Time ◽  
Good Agreement

Multicanonical molecular dynamics simulations are applied, for the first time, to study the liquid-solid and solid-solid transitions in Lennard-Jones (LJ) clusters. The transition temperatures are estimated based on the peak position in the heat capacity versus temperature curve. For LJ31, LJ58 and LJ98, our results on the solid-solid transition temperature are in good agreement with previous ones. For LJ309, the predicted liquid-solid transition temperature is also in agreement with previous result.

Molecular Dynamics Study of Ion Impact Phenomena and Compressive Stress in Thin Films

1993 ◽  
Vol 317 ◽  
Author(s):  
N.A. Marks ◽  
P. Guan ◽  
D.R. Mckenzie ◽  
B.A. PailThorpe
Keyword(s):  
Molecular Dynamics ◽  
Three Dimensional ◽  
Carbon Films ◽  
Loss Mechanism ◽  
Ion Energy ◽  
Lennard Jones ◽  
Impact Phenomena ◽  
Ion Impact ◽  
Dynamics Simulations ◽  
The Impact

ABSTRACTMolecular dynamics simulations of nickel and carbon have been used to study the phenomena due to ion impact. The nickel and carbon interactions were described using the Lennard-Jones and Stillinger-Weber potentials respectively. The phenomena occurring after the impact of 100 e V to 1 keV ions were studied in the nickel simulations, which were both two and three-dimensional. Supersonic focussed collision sequences (or focusons) were observed, and associated with these focusons were unexpected sonic bow waves, which were a major energy loss mechanism for the focuson. A number of 2D carbon films were grown and the stress in the films as a function of incident ion energy was Measured. With increasing energy the stress changed from tensile to compressive and reached a maximum around 50 eV, in agreement with experiment.

Simulating Surface Forces Between Iron Oxide Surfaces Immersed in Methyl Oleate Using Molecular Dynamics

2018 ◽  
Author(s):  
William W. F. Chong ◽  
Hedong Zhang
Keyword(s):  
Molecular Dynamics ◽  
Iron Oxide ◽  
Methyl Oleate ◽  
Md Simulation ◽  
Surface Forces ◽  
Oxide Surfaces ◽  
Load Bearing ◽  
Multi Scale ◽  
Molecular Potentials ◽  
Solvation Forces

Using Molecular Dynamics (MD) simulation, the current study determined the surface forces between iron oxide surfaces when immersed in methyl oleate. Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies (COMPASS) force field was used to model the methyl oleate molecules. For the nano-confinement simulation, the iron oxide wall was modelled from its crystal structure. The nano-confinement simulation model was setup in a manner where the confined methyl oleate molecules were in contact with the bulk molecules surrounding each side of the iron oxide walls. Through the simulation, the load-separation gap profile was obtained by reducing the separation gap between the ferric oxide walls. When the separation gap was reduced from 2.75 nm to 1.88 nm, the load is shown to increase monotonically. Such increase in load bearing ability of the contact is observed to correspond to a more densely packed methyl oleate molecules, reflected by four well-formed layers across the separation gap. As the gap is dropped from 1.88 nm to 1.63 nm, the load instead reduces, indicating deteriorating load bearing ability of the contact. However, the load bearing ability of the contact is then shown to recover when the gap was further reduced till 1.38 nm. This oscillatory load trend is shown to be as a result of a layer of methyl oleate molecules being squeezed out of contact, corroborated by the density profile change where four well-formed layers were reduced to only three layers from 1.88 nm to 1.38 nm gap. This also indicates that the simulated contact exhibits structural forces, known as solvation forces. Thus, the MD simulation discussed in this study is demonstrated to be capable of providing a foundation to allow for a multi-scale simulation, integrating various force laws at different length scales, to study larger scale tribological contacts.

scholarly journals Shear-rate dependence of thermodynamic properties of the Lennard-Jones truncated and shifted fluid by molecular dynamics simulations

2021 ◽  
Author(s):  
Martin P. Lautenschlaeger ◽  
Hans Hasse
Keyword(s):  
Molecular Dynamics ◽  
Shear Stress ◽  
Shear Rate ◽  
Molecular Dynamics Simulations ◽  
Local Structure ◽  
Rate Dependence ◽  
Lennard Jones ◽  
Fluid Properties ◽  
Dynamics Simulations ◽  
Shear Rate Dependence

It was shown recently that using the two-gradient method, thermal, caloric, and transport properties of fluids under quasi-equilibrium conditions can be determined simultaneously from nonequilibrium molecular dynamics simulations. It is shown here that the influence of shear stresses on these properties can also be studied using the same method. The studied fluid is described by the Lennard-Jones truncated and shifted potential with the cut-off radius r*c = 2.5σ. For a given temperature T and density ρ, the influence of the shear rate on the following fluid properties is determined: pressure p, internal energy u, enthalpy h, isobaric heat capacity cp, thermal expansion coefficient αp, shear viscosity η, and self-diffusion coefficient D. Data for 27 state points in the range of T ∈ [0.7, 8.0] and ρ ∈ [0.3, 1.0] are reported for five different shear rates (γ ̇ ∈ [0.1,1.0]). Correlations for all properties are provided and compared with literature data. An influence of the shear stress on the fluid properties was found only for states with low temperature and high density. The shear-rate dependence is caused by changes in the local structure of the fluid which were also investigated in the present work. A criterion for identifying the regions in which a given shear stress has an influence on the fluid properties was developed. It is based on information on the local structure of the fluid. For the self-diffusivity, shear-induced anisotropic effects were observed and are discussed.

scholarly journals A variational approach to nucleation simulation

2016 ◽  
Vol 195 ◽  
pp. 557-568 ◽  
Author(s):  
Pablo M. Piaggi ◽  
Omar Valsson ◽  
Michele Parrinello
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Free Energy ◽  
Variational Approach ◽  
Sampling Method ◽  
Enhanced Sampling ◽  
Technical Problems ◽  
Lennard Jones ◽  
Dynamics Simulations

We study by computer simulation the nucleation of a supersaturated Lennard-Jones vapor into the liquid phase. The large free energy barriers to transition make the time scale of this process impossible to study by ordinary molecular dynamics simulations. Therefore we use a recently developed enhanced sampling method [Valsson and Parrinello, Phys. Rev. Lett.113, 090601 (2014)] based on the variational determination of a bias potential. We differ from previous applications of this method in that the bias is constructed on the basis of the physical model provided by the classical theory of nucleation. We examine the technical problems associated with this approach. Our results are very satisfactory and will pave the way for calculating the nucleation rates in many systems.

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