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Articles **1** - **13** of ** 13**

## Full-Text Articles in Nanoscience and Nanotechnology

Morphological Evolution Of Single-Crystal Ultrathin Solid Films, Mikhail Khenner

#### Morphological Evolution Of Single-Crystal Ultrathin Solid Films, Mikhail Khenner

*Mathematics Faculty Publications*

An introduction to mathematical modeling of ultrathin solid films and the role of such modeling in nanotechnologies: Educational/Research presentation for senior physics majors

Morphological Evolution Of Single-Crystal Ultrathin Solid Films, Mikhail Khenner

#### Morphological Evolution Of Single-Crystal Ultrathin Solid Films, Mikhail Khenner

*Mathematics Faculty Publications*

An introduction to mathematical modeling of ultrathin solid films and the role of such modeling in nanotechnologies: Educational presentation for senior physics majors

Morphological Evolution Of Single-Crystal Ultrathin Solid Films, Mikhail Khenner

#### Morphological Evolution Of Single-Crystal Ultrathin Solid Films, Mikhail Khenner

*Mikhail Khenner*

An introduction to mathematical modeling of ultrathin solid films and the role of such modeling in nanotechnologies: Educational/Research presentation for senior physics majors

Oscillatory And Monotonic Modes Of Long-Wave Marangoni Convection In A Thin Film, Sergey Shklyaev, Mikhail Khenner, Alexei Alabuzhev

#### Oscillatory And Monotonic Modes Of Long-Wave Marangoni Convection In A Thin Film, Sergey Shklyaev, Mikhail Khenner, Alexei Alabuzhev

*Mathematics Faculty Publications*

We study long-wave Marangoni convection in a layer heated from below. Using the scaling k=O Bi, where k is the wave number and Bi is the Biot number, we derive a set of amplitude equations. Analysis of this set shows presence of monotonic and oscillatory modes of instability. Oscillatory mode has not been previously found for such direction of heating. Studies of weakly nonlinear dynamics demonstrate that stable steady and oscillatory patterns can be found near the stability threshold.

Oscillatory And Monotonic Modes Of Long-Wave Marangoni Convection In A Thin Film, Sergey Shklyaev, Mikhail Khenner, Alexei Alabuzhev

*Mathematics Faculty Publications*

We study long-wave Marangoni convection in a layer heated from below. Using the scaling k=O Bi, where k is the wave number and Bi is the Biot number, we derive a set of amplitude equations. Analysis of this set shows presence of monotonic and oscillatory modes of instability. Oscillatory mode has not been previously found for such direction of heating. Studies of weakly nonlinear dynamics demonstrate that stable steady and oscillatory patterns can be found near the stability threshold.

Molecular Dynamics Simulation Of Poly(Ethylene Terephthalate) Oligomers, David Keffer, Qifei Wang, Simioan Petrovan, J. Thomas

#### Molecular Dynamics Simulation Of Poly(Ethylene Terephthalate) Oligomers, David Keffer, Qifei Wang, Simioan Petrovan, J. Thomas

*David Keffer*

Molecular dynamics simulations of poly(ethylene terephthalate) (PET) oligomers are performed in the isobaric−isothermal (NpT) ensemble at a state point typical of a finishing reactor. The oligomer size ranges from 1 to 10 repeat units. We report thermodynamic properties (density, potential energy, enthalpy, heat capacity, isothermal compressibility, and thermal expansivity), transport properties (self-diffusivity, zero-shear-rate viscosity, thermal conductivity), and structural properties (pair correlation functions, hydrogen bonding network, chain radius of gyration, chain end-to-end distance) as a function of oligomer size. We compare the results with existing molecular-level theories and experimental data. Scaling exponents as a function of degree of polymerization ...

Molecular Simulations Of H2 Adsorption In Metal-Porphyrin Frameworks (Mpfs): A Potential New Material Evaluation, Ruichang Xiong, David Keffer

#### Molecular Simulations Of H2 Adsorption In Metal-Porphyrin Frameworks (Mpfs): A Potential New Material Evaluation, Ruichang Xiong, David Keffer

*David Keffer*

Path integral grand canonical Monte Carlo (PI-GCMC) simulations using standard force fields are carried out to calculate the adsorption of H2 in five metal-porphyrin frameworks (MPFs), a new class of metal organic framework (MOF)-type materials. These simulations are performed at 77 K and room temperature (300 K). The adsorption isotherms of H2 in IRMOF-1 and IRMOF-10 are also calculated as a comparison. All calculations indicate that all MPFs adsorbed a higher weight fraction of H2 than both IRMOF-1 and IRMOF-10, with one exception (MPF-2). The gravimetric hydrogen capacities are still well short of practical goals. The MPFs provide additional ...

Molecular Simulation Images, David Keffer

#### Molecular Simulation Images, David Keffer

*David Keffer*

These animations and interactive structures are created from various molecular dynamics simulations and quantum calculations. In order to view the interactive structures, you need the free "Chime" Plug-in. In order to view the movie files (in avi format), you will require the following codec: TSCC codec. This work has been supported by DOE BES, AFOSR, NSF and ACS PRF.

Effective Potentials Between Nanoparticles In Suspension, Gary Grest, Qifei Wang, Pieter In't Veld, David Keffer

#### Effective Potentials Between Nanoparticles In Suspension, Gary Grest, Qifei Wang, Pieter In't Veld, David Keffer

*David Keffer*

Results of molecular dynamics simulations are presented for the pair distribution function between nanoparticles in an explicit solvent as a function of nanoparticle diameter and interaction strength between the nanoparticle and solvent. The effect of including the solvent explicitly is demonstrated by comparing the pair distribution function of nanoparticles to that in an implicit solvent. The nanoparticles are modeled as a uniform distribution of Lennard-Jones particles, while the solvent is represented by standard Lennard-Jones particles. The diameter of the nanoparticle is varied from 10 to 25 times that of the solvent for a range of nanoparticle volume fractions. As the ...

Dynamics Of Individual Molecules Of Linear Polyethylene Liquids Under Shear: Atomistic Simulation And Comparison With A Free-Draining Bead-Rod Chain, David Keffer, J. Kim, B. Edwards, B. Khomami

#### Dynamics Of Individual Molecules Of Linear Polyethylene Liquids Under Shear: Atomistic Simulation And Comparison With A Free-Draining Bead-Rod Chain, David Keffer, J. Kim, B. Edwards, B. Khomami

*David Keffer*

Nonequilibrium molecular dynamics (NEMD) simulations of a dense liquid composed of linear polyethylene chains were performed to investigate the chain dynamics under shear. Brownian dynamics (BD) simulations of a freely jointed chain with equivalent contour length were also performed in the case of a dilute solution. This allowed for a close comparison of the chain dynamics of similar molecules for two very different types of liquids. Both simulations exhibited a distribution of the end-to-end vector, |R_{ete}|, with Gaussian behavior at low Weissenberg number (*Wi*). At high *Wi*, the NEMD distribution was bimodal, with two peaks associated with rotation and ...

A Tangent-Plane, Marker-Particle Method For The Computation Of Three-Dimensional Solid Surfaces Evolving By Surface Diffusion On A Substrate, Ping Du, Mikhail Khenner, Harris Wong

#### A Tangent-Plane, Marker-Particle Method For The Computation Of Three-Dimensional Solid Surfaces Evolving By Surface Diffusion On A Substrate, Ping Du, Mikhail Khenner, Harris Wong

*Mikhail Khenner*

We introduce a marker-particle method for the computation of three-dimensional solid surface morphologies evolving by surface diffusion. The method does not use gridding of surfaces or numerical differentiation, and applies to surfaces with finite slopes and overhangs. We demonstrate the method by computing the evolution of perturbed cylindrical wires on a substrate. We show that computed growth rates at early times agree with those predicted by the linear stability analysis. Furthermore, when the marker particles are redistributed periodically to maintain even spacing, the method can follow breakup of the wire.

*Mikhail Khenner*

We study long-wave Marangoni convection in a layer heated from below. Using the scaling k=O#1;#3;Bi#2;, where k is the wave number and Bi is the Biot number, we derive a set of amplitude equations. Analysis of this set shows presence of monotonic and oscillatory modes of instability. Oscillatory mode has not been previously found for such direction of heating. Studies of weakly nonlinear dynamics demonstrate that stable steady and oscillatory patterns can be found near the stability threshold.

Thickness-Dependent Spontaneous Dewetting Morphology Of Ultrathin Ag Films, H Krishna, R Sachan, J Strader, C Favazza, Mikhail Khenner, Ramki Kalyanaraman

#### Thickness-Dependent Spontaneous Dewetting Morphology Of Ultrathin Ag Films, H Krishna, R Sachan, J Strader, C Favazza, Mikhail Khenner, Ramki Kalyanaraman

*Mikhail Khenner*

We show here that the morphological pathway of spontaneous dewetting of ultrathin Ag films on SiO2 under nanosecond laser melting is found to be film thickness dependent. For films with thickness h between 2<=h<=9.5 nm, the intermediate stages of the morphology consisted of bicontinuous structures. For films 11.5<=h<=20 nm, the intermediate stages consisted of regularly-sized holes. Measurement of the characteristic length scales for different stages of dewetting as a function of film thickness showed a systematic increase, which is consistent with the spinodal dewetting instability over the entire thickness range investigated. This change in morphology with thickness is consistent with observations made previously for polymer films [A. Shama et al, Phys. Rev. Lett., v81, pp3463 (1998); R. Seemann et al, J. Phys. Cond. Matt., v13, pp4925, (2001)]. Based on the behavior of free energy curvature that incorporates intermolecular forces, we have estimated the morphological transition thickness for Ag on SiO2. The theory predictions agree well with observations for Ag. These results show that it is possible to form a variety of complex Ag nanomorphologies in a consistent manner, which could be useful in optical applications of Ag surfaces, such as in surface enhanced Raman sensing.