Molecular dynamics computer simulation of scratch resistance testing of polymers: visualization

Experimental scratch resistance testing provides two numbers: the penetration depth Rp and the healing depth Rh. In molecular dynamics computer simulations, we create a material consisting of N statistical chain segments by polymerization; a reinforcing phase can be included. Then we simulate the movement of an indenter and response of the segments during X time steps. Each segment at each time step has three Cartesian coordinates of position and three of momentum. We describe methods of visualization of results based on a record of 6NX coordinates. We obtain a continuous dependence on time t of positions of each of the segments on the path of the indenter. Scratch resistance at a given location can be connected to spatial structures of individual polymeric chains.

Simulating scratch behavior of polymers with mesoscopic molecular dynamics

Part replacement and repair is needed in structures with moving parts because of scratchability and wear. In spite of some accumulation of experimental evidence, scratch resistance is still not well understood. We have applied molecular dynamics to study scratch resistance of amorphous polymeric materials through computer simulations. As a first approach, a coarse grain model was created for high density polyethylene at the mesoscale. We have also extended the traditional approach and used real units rather than reduced units (to our knowledge, for the first time), which enable an improved quantification of simulation results. The obtained results include analysis of penetration depth, residual depth and recovery percentage related to indenter force and size. Our results show there is a clear effect from these parameters on the tribological properties. We also discuss a "crooked smile" effect on the scratched surface and the reasons for its appearance.

Mechanical Behavior of the Lamellar Structure in Semi-Crystalline Polymers

We have employed molecular dynamics simulations to study the behavior of virtual polymeric materials under an applied uniaxial tensile load. Through computer simulations, one can obtain experimentally inaccessible information about phenomena taking place at the molecular and microscopic levels. Not only can the global material response be monitored and characterized along time, but the response of macromolecular chains can be followed independently if desired. The computer-generated materials were created by emulating the step-wise polymerization, resulting in self-avoiding chains in 3D with controlled degree of orientation along a certain axis. These materials represent a simplified model of the lamellar structure of semi-crystalline polymers,being comprised of an amorphous region surrounded by two crystalline lamellar regions. For the simulations, a series of materials were created, varying i) the lamella thickness, ii) the amorphous region thickness, iii) the preferential chain orientation, and iv) the degree of packing of the amorphous region. Simulation results indicate that the lamella thickness has the strongest influence on the mechanical properties of the lamella-amorphous structure, which is in agreement with experimental data. The other morphological parameters also affect the mechanical response, but to a smaller degree. This research follows previous simulation work on the crack formation and propagation phenomena, deformation mechanisms at the nanoscale, and the influence of the loading conditions on the material response. Computer simulations can improve the fundamental understanding about the phenomena responsible for the behavior of polymeric materials, and will eventually lead to the design of knowledge-based materials with improved properties.

Conceptual design of a conveyer system for supporting basic quality of life of bedridden elderly people

With the increasing number of aged people, especially in developed countries, Ambient Assisted Living solutions have become an important subject to be explored and developed. Currently, as specialized Institutions in geriatric care cannot cope with the increasing requests for support of quality of life, patients have to remain at their homes having as caregiver the other member of the couple or a member of close family. A solution for supporting the caregiver, during assisting the bedridden person with some basic tasks as eating, taking a bath and/or hygiene care is of utmost importance. This paper presents an approach for supporting the caregiver in moving and repositioning the bedridden elderly people (BEP) with the assistance of a mechanical system conveyer. The conceptual design of the mechanical system must be devoted to assist the caregiver in the handling and repositioning of the BEP. The proposed mechatronic system must, ideally, minimize the system's handling complexity, reduce the number of caregivers and the amount of spended and needed effort.

Conceptual design of a mechatronic system for supporting basic quality of life of bedridden elderly people

Ambient Assisted Living is an important subject to be explored and developed, especially in developed countries, due to the increasing number of aged people. In this context the development of mechatronic support systems for bedridden elderly people (BEP) living in their homes is essential in order to support independence, autonomy and improve their quality of life. Some basic tasks as eating, taking a bath and/or hygiene cares become difficult to execute, regarding that often the main caregiver is the other element of the aged couple (husband or wife). This paper presents the conceptual design of a mechanical system especially devoted to assist the caregiver in the handling and repositioning of the BEP. Issues as reducing the number of caregivers, to only one, and reducing the system's handling complexity (because most of the time it will be used by an aged person) are considered. The expertise obtained from the visits to rehabilitation centers and hospitals, and from working meetings, are considered in the development of the proposed mechatronic system.