Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

During the resorbable-polymer-boom of the 1970s and 1980s, polycaprolactone (PCL) was used in the biomaterials field and a number of drug-delivery devices. Its popularity was soon superseded by faster resorbable polymers which had fewer perceived disadvantages associated with long term degradation (up to 3-4 years) and intracellular resorption pathways; consequently, PCL was almost forgotten for most of two decades. Recently, a resurgence of interest has propelled PCL back into the biomaterials-arena. The superior rheological and viscoelastic properties over many of its aliphatic polyester counterparts renders PCL easy to manufacture and manipulate into a large range of implants and devices. Coupled with relatively inexpensive production routes and FDA approval, this provides a promising platform for the production of longer-term degradable implants which may be manipulated physically, chemically and biologically to possess tailorable degradation kinetics to suit a specific anatomical site. This review will discuss the application of PCL as a biomaterial over the last two decades focusing on the advantages which have propagated its return into the spotlight with a particular focus on medical devices, drug delivery and tissue engineering.

The return of a forgotten polymer : Polycaprolactone in the 21st century

Polylactic acid blends: The future of green, light and tough

Utilization of polymers as biomaterials has greatly impacted the advancement of modern medicine. Specifically, polymeric biomaterials that are biodegradable provide the significant advantage of being able to be broken down and removed after they have served their function. Applications are wide ranging with degradable polymers being used clinically as surgical sutures and implants. To fit functional demand, materials with desired physical, chemical, biological, biomechanical, and degradation properties must be selected. Fortunately, a wide range of natural and synthetic degradable polymers has been investigated for biomedical applications with novel materials constantly being developed to meet new challenges. This review summarizes the most recent advances in the field over the past 4 years, specifically highlighting new and interesting discoveries in tissue engineering and drug delivery applications.

Biomedical applications of biodegradable polymers

The subsequent melting behaviour of poly(butylene succinate) (PBSU) and poly(ethylene succinate) (PES) was investigated using DSC and temperature modulated DSC (TMDSC) after they finished nonisothermal crystallization from the melt. PBSU exhibited two melting endotherms in the DSC traces upon heating to the melt, which was ascribed to the melting and recrystallization mechanism. However, one melting endotherm with one shoulder and one crystallization exotherm just prior to the melting endotherm were found for PES. The crystallization exotherm was ascribed to the recrystallization of the melt of the crystallites with low thermal stability, and the shoulder was considered to be the melting endotherm of the crystallites with high thermal stability. The final melting endotherm was ascribed to the melting of the crystallites formed through the reorganization of the crystallites with high thermal stability during the DSC heating process. TMDSC experiments gave the direct evidences to support the proposed models to explain the melting behaviour of PBSU and PES crystallized nonisothermally from the melt. q 2003 Elsevier Ltd. All rights reserved.

Polymer Communication DSC and TMDSC study of melting behaviour of poly(butylene succinate) and poly(ethylene succinate)

Highly toughened polylactide with epoxidized polybutadiene by in-situ reactive compatibilization

Fully biobased thermoplastic elastomers: Synthesis of highly branched linear comb poly(β-myrcene)-graft-poly(l-lactide) copolymers with tunable mechanical properties

Miscibility and competition of cocrystallization behavior of poly(hexamethylene dicarboxylate)s aliphatic copolyesters: Effect of chain length of aliphatic diacids

Unique isodimorphism and isomorphism behaviors of even-odd poly(hexamethylene dicarboxylate) aliphatic copolyesters

Facile preparation of stereochemistry-controllable biobased poly(butylene maleate-co-butylene fumarate) unsaturated copolyesters: a chemoselective polymer platform for versatile functionalization via aza-Michael addition

Xuefei Leng

Papers

Highly toughened polylactide with epoxidized polybutadiene by in-situ reactive compatibilization

Fully biobased thermoplastic elastomers: Synthesis of highly branched linear comb poly(β-myrcene)-graft-poly(l-lactide) copolymers with tunable mechanical properties

Miscibility and competition of cocrystallization behavior of poly(hexamethylene dicarboxylate)s aliphatic copolyesters: Effect of chain length of aliphatic diacids

Unique isodimorphism and isomorphism behaviors of even-odd poly(hexamethylene dicarboxylate) aliphatic copolyesters

Facile preparation of stereochemistry-controllable biobased poly(butylene maleate-co-butylene fumarate) unsaturated copolyesters: a chemoselective polymer platform for versatile functionalization via aza-Michael addition