Track topics on Twitter Track topics that are important to you
Determining the nature of the microscopic mechanism of tribological properties by experimental methods for a polymer material surface/interface in the sliding friction process is a challenge. Molecular dynamics simulations were conducted by sliding a rigid indenter over the amorphous polyethylene. The results show that the friction is mainly composed of plough force and adhesion force. The average friction of adhesive contact is greater than that of frictionless contact because of the adhesion effect. The difference of average friction between adhesive contact and frictionless contact increases with increasing indentation depth because of the plough force effect. The elastic deformation of amorphous polyethylene in the cohesive zone is related to van der Waals interaction energy, whereas the plastic deformation was mainly dominated by bond angle energy and dihedral energy of the molecular chain for amorphous polyethylene. Molecular chains of amorphous polyethylene extend along the sliding direction and agglomerate along the indentation direction. The flexibility of the molecular chains increases with the increase of temperature and facilitates the molecular chains returning more easily to their original state.
This article was published in the following journal.
Name: Soft matter
In this paper, the amorphous PVDF (Polyvinylidene Fluoride) and PE (Polyethylene) models are established. The relationship between configuration density and temperature is calculated by molecular dyna...
The molecular mobility of an amorphous active pharmaceutical ingredient, Terfenadine, was carefully investigated by Dielectric Relaxation Spectroscopy and Molecular Dynamics simulation for the first t...
Molecular dynamics simulation is a powerful tool used in modern molecular modeling, which enables a deeper comprehension of the physical behavior of atoms and molecules at a micro level. In this study...
Whereas the interfacial properties of microemulsions have been extensively studied in both experimental and simulation research, the molecular mechanisms of stability and fluidity about microemulsion ...
Diffusion of atomic hydrogen on metallic surfaces is a longstanding research topic of both fundamental and practical interests. However puzzles remain unsolved on the fully understanding of microscopi...
The goal of this study is to establish a prospective observational cohort of adult patients with microscopic colitis and collect clinical information and specimens over the course of their...
The total hip replacement, with over 120,000 cases per year in France, provides short term, excellent functional results and a significant improvement in quality of life, in almost all cas...
The CHAMP (Chemotherapy, Host response And Molecular dynamics in Periampullary cancer) study is a prospective, single-arm observational study that started Sept 1 2018. Patients diagnosed w...
Microscopic colitis is a common cause of watery diarrhea, particularly in the elderly. Although the incidence is comparable to ulcerative colitis and Crohn's disease, the etiology is unkno...
Flexibility, agility and muscle strength are key factors to either win or lose a game. Recently the effect of a new technique, deep transverse friction massage (DTFM), on muscle extensibil...
A computer simulation developed to study the motion of molecules over a period of time.
A computer simulation technique that is used to model the interaction between two molecules. Typically the docking simulation measures the interactions of a small molecule or ligand with a part of a larger molecule such as a protein.
A vinyl polymer made from ethylene. It can be branched or linear. Branched or low-density polyethylene is tough and pliable but not to the same degree as linear polyethylene. Linear or high-density polyethylene has a greater hardness and tensile strength. Polyethylene is used in a variety of products, including implants and prostheses.
A class of drugs producing both physiological and psychological effects through a variety of mechanisms. They can be divided into "specific" agents, e.g., affecting an identifiable molecular mechanism unique to target cells bearing receptors for that agent, and "nonspecific" agents, those producing effects on different target cells and acting by diverse molecular mechanisms. Those with nonspecific mechanisms are generally further classed according to whether they produce behavioral depression or stimulation. Those with specific mechanisms are classed by locus of action or specific therapeutic use. (From Gilman AG, et al., Goodman and Gilman's The Pharmacological Basis of Therapeutics, 8th ed, p252)
Measurement of the polarization of fluorescent light from solutions or microscopic specimens. It is used to provide information concerning molecular size, shape, and conformation, molecular anisotropy, electronic energy transfer, molecular interaction, including dye and coenzyme binding, and the antigen-antibody reaction.