The Mechanics of Adhesion: Current and Future Research Trends

2008 ◽  
Author(s):  
George G. Adams
Keyword(s):  
Molecular Dynamics ◽  
Scale Effects ◽  
Contact Region ◽  
Panel Discussion ◽  
Research Trends ◽  
Future Research ◽  
Research Needs ◽  
Multi Scale ◽  
Dynamics Simulations ◽  
Two Bodies

As the size of the contact region between two bodies decreases to the micro- and nano-scale, the effect of adhesion becomes increasingly important. As introductory remarks to a panel discussion on this topic, we briefly review recent research in the mechanics of adhesion and discuss future research needs. Attention is focused on adhesion with plastic deformation, molecular dynamics simulations, and multi-scale effects.

scholarly journals Simulated Breathing: Application of Molecular Dynamics Simulations to Pulmonary Lung Surfactant

Symmetry ◽  
2021 ◽  
Vol 13 (7) ◽  
pp. 1259
Author(s):  
Maksymilian Dziura ◽  
Basel Mansour ◽  
Mitchell DiPasquale ◽  
P. Charukeshi Chandrasekera ◽  
James W. Gauld ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Pulmonary Surfactant ◽  
Lung Surfactant ◽  
Protein Composition ◽  
Md Simulations ◽  
Building Blocks ◽  
Future Research ◽  
Total Composition ◽  
Protein Components ◽  
Dynamics Simulations

In this review, we delve into the topic of the pulmonary surfactant (PS) system, which is present in the respiratory system. The total composition of the PS has been presented and explored, from the types of cells involved in its synthesis and secretion, down to the specific building blocks used, such as the various lipid and protein components. The lipid and protein composition varies across species and between individuals, but ultimately produces a PS monolayer with the same role. As such, the composition has been investigated for the ways in which it imposes function and confers peculiar biophysical characteristics to the system as a whole. Moreover, a couple of theories/models that are associated with the functions of PS have been addressed. Finally, molecular dynamic (MD) simulations of pulmonary surfactant have been emphasized to not only showcase various group’s findings, but also to demonstrate the validity and importance that MD simulations can have in future research exploring the PS monolayer system.

scholarly journals Multi-Scale Modeling of Aqueous-Phase Methane Diffusion in Silicate Channels

2021 ◽  
Author(s):  
Tom Pace ◽  
Hadi Rahmaninejad ◽  
Bin Sun ◽  
Peter Kekenes-Huskey
Keyword(s):  
Molecular Dynamics ◽  
Multi Scale ◽  
Relative Contribution ◽  
Kinetic Information ◽  
Two Factors ◽  
Molecule Transport ◽  
Potentials Of Mean Force ◽  
Methane Diffusion ◽  
Dynamics Simulations ◽  
Small Molecule Transport

Silica-based materials including zeolites are commonly used for wide ranging applications including separations and catalysis.<br>Substrate transport rates in these materials often significantly influence the efficiency of such applications.<br>Two factors that contribute to transport rates include<br>1) the porosity of the silicate matrix and<br>2) non-bonding interactions between the diffusing species and the silicate surface.<br>Here, we utilize computer simulation to resolve the relative contribution of these factors to effective methane transport rates in a silicate channel.<br>Specifically, we develop a `homogenized' model of methane transport valid at micron and longer length scales that incorporates atomistic-scale kinetic information.<br>The atomistic-scale data are obtained from extensive molecular dynamics simulations that yield local diffusion coefficients and potentials of mean force.<br>With this model, we demonstrate how nuances in silicate hydration and silica/methane interactions impact 'macroscale' methane diffusion rates in bulk silicate materials.<br>This hybrid homogenization/molecular dynamics approach will be of general use for describing small molecule transport in materials with detailed molecular interactions.<br><br>

Multibody Molecular Dynamics I: Theoretical Development

2007 ◽  
Author(s):  
Rudranarayan M. Mukherjee ◽  
Kurt S. Anderson
Keyword(s):  
Molecular Dynamics ◽  
Multibody Dynamics ◽  
Temporal Integration ◽  
Interaction Force ◽  
Theoretical Development ◽  
Coarse Grained ◽  
Unified Framework ◽  
Multi Scale ◽  
Integration Schemes ◽  
Dynamics Simulations

This is the first paper in a series of two papers on using multibody dynamics algorithms and methods for coarse-grained molecular dynamics simulations. This paper presents the underlying framework for multi-scale modelling of biomolecules and polymers. In this framework, the system to be simulated is sub-structured into a hierarchy of multi-resolution models that are simulated using efficient multibody dynamics algorithms. The algorithms work in a unified framework, enabling efficient multi-scale (or multi-resolution) simulations. A discussion of the hierarchy of models with different resolutions along with the salient features of the appropriate multibody dynamics algorithms used for simulating them is presented. The unified scheme and the qualitative advantages of the method are discussed. Important implementation details such as boundary conditions, temporal integration schemes, interaction force field calculations and solvent models are also presented. In the next paper applications and results are discussed.

Multi-scale theoretical investigation of molecular hydrogen adsorption over graphene: coronene as a case study

RSC Advances ◽  
2014 ◽  
Vol 4 (97) ◽  
pp. 54447-54453 ◽  
Author(s):  
Md Bin Yeamin ◽  
N. Faginas-Lago ◽  
M. Albertí ◽  
I. G. Cuesta ◽  
J. Sánchez-Marín ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Dft Calculations ◽  
Modeling And Simulation ◽  
Molecular Dynamics Simulations ◽  
Multiscale Modeling ◽  
Molecular Hydrogen ◽  
Hydrogen Adsorption ◽  
Multi Scale ◽  
Dynamics Simulations

Multiscale modeling and simulation (MMS) combining B97-D/TZV2P DFT calculations and molecular dynamics simulations are performed to investigate the adsorption of hydrogen over coronene as a model of graphene.

scholarly journals Elucidating the T Cell Receptor Transmembrane Organization via Multi-Scale Molecular Dynamics Simulations

2015 ◽  
Vol 108 (2) ◽  
pp. 558a-559a
Author(s):  
Antreas C. Kalli ◽  
Andre Cohnen ◽  
Oreste Acuto ◽  
Mark S.P. Sansom
Keyword(s):  
Molecular Dynamics ◽  
T Cell ◽  
Molecular Dynamics Simulations ◽  
T Cell Receptor ◽  
Cell Receptor ◽  
Multi Scale ◽  
Dynamics Simulations

scholarly journals Molecular-Dynamics Simulations of the Emergence of Surface Roughness in a Polymer under Compression

Materials ◽  
2021 ◽  
Vol 14 (23) ◽  
pp. 7327
Author(s):  
Robin Vacher ◽  
Astrid S. de Wijn
Keyword(s):  
Molecular Dynamics ◽  
Surface Roughness ◽  
Plastic Deformation ◽  
Polyvinyl Alcohol ◽  
Molecular Dynamics Simulations ◽  
Complex Materials ◽  
Multi Scale ◽  
Dynamics Simulations ◽  
Scale Roughness ◽  
Mechanisms Of Plasticity

Roughness of surfaces is both surprisingly ubiquitous on all length scales and extremely relevant practically. The appearance of multi-scale roughness has been linked to avalanches and plastic deformation in metals. However, other, more-complex materials have mechanisms of plasticity that are significantly different from those of metals. We investigated the emergence of roughness in a polymer under compression. We performed molecular-dynamics simulations of a slab of solid polyvinyl alcohol that was compressed bi-axially, and we characterised the evolution of the surface roughness. We found significantly different behaviour than what was previously observed in similar simulations of metals. We investigated the differences and argue that the visco-elasticity of the material plays a crucial role.

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