Highly Stretched Single Polymers: Atomic-Force-Microscope Experiments <?format ?>Versus Ab-Initio Theory

T Hugel, M Rief, M Seitz, HE Gaub, RR Netz - Physical Review Letters, 2005 - APS
Experimental single-molecule stretching curves for three backbone architectures (single-
stranded DNA, various types of peptides, polyvinylamine) are quantitatively compared with …

Predicting experimental results for polyethylene by computer simulation

J Ramos, JF Vega, J Martínez-Salazar - European Polymer Journal, 2018 - Elsevier
This feature article reviews several aspects of computational approaches to polyethylene
melt and solid state properties in relation to existing experimental results. Based on 40 years …

First-principles-based machine-learning molecular dynamics for crystalline polymers with van der waals interactions

SJ Hong, H Chun, J Lee, BH Kim, MH Seo… - The Journal of …, 2021 - ACS Publications
Machine-learning (ML) techniques have drawn an ever-increasing focus as they enable
high-throughput screening and multiscale prediction of material properties. Especially, ML …

In-situ Measurement of Crystalline Lattice Strains in Polytetrafluoroethylene

EN Brown, PJ Rae, DM Dattelbaum, B Clausen… - Experimental …, 2008 - Springer
Strain measurements by neutron diffraction are employed as an in situ technique to obtain
insight into the deformation modes of crystalline domains in a deformed semi-crystalline …

A new strain path to inducing phase transitions in semi-crystalline polymers

EN Brown, DM Dattelbaum, DW Brown, PJ Rae… - Polymer, 2007 - Elsevier
A novel application of in situ neutron diffraction under applied uniaxial strain is presented;
measuring the crystalline domain evolution in a semi-crystalline polymer under bulk …

Deformation mechanisms of polytetrafluoroethylene at the nano-and microscales

M Brownell, AK Nair - Physical Chemistry Chemical Physics, 2019 - pubs.rsc.org
Polytetrafluoroethylene (PTFE) has not only a low coefficient of friction but also a high wear
rate. Numerous studies investigating the possibility of reducing wear and the mechanisms of …

Interfacial properties of a ZnO/PTFE composite from density functional tight-binding simulations

C Ryu, JG Ri, YS Kim, CH Rim, CI Kim, CJ Yu - RSC advances, 2024 - pubs.rsc.org
Metal-oxide-reinforced plastic nanocomposites are widely used in high-tech industries, but
the reinforcement mechanism of the metal oxide is not fully understood. Here we investigate …

Density-functional study of the mechanical and electronic properties of narrow carbon nanotubes under axial stress

F Bogár, JW Mintmire, F Bartha, T Mező… - Physical Review B …, 2005 - APS
The behavior of some narrow single-wall carbon nanotubes under uniaxial stress was
studied. The first principles local density-functional calculations were carried out using …

Probing surfaces with single-polymer atomic force microscope experiments

C Friedsam, HE Gaub, RR Netz - Biointerphases, 2006 - pubs.aip.org
In the past 15 years atomic force microscope (AFM) based force spectroscopy has become a
versatile tool to study inter-and intramolecular interactions of single polymer molecules …

Effect of halogenation on the shock properties of semicrystalline thermoplastics

NK Bourne, JCF Millett, EN Brown… - Journal of Applied Physics, 2007 - pubs.aip.org
The high-strain rate response of polymers is a subject that has gathered interest over recent
years due to their increasing engineering importance, particularly in the transport industries …