Purdue University

About: Purdue University is a education organization based out in West Lafayette, Indiana, United States. It is known for research contribution in the topics: Population & Context (language use). The organization has 73219 authors who have published 163563 publications receiving 5775236 citations. The organization is also known as: Purdue & Purdue-West Lafayette.

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques

Abstract: Molecular dynamics modeling has provided a powerful tool for simulating and understanding diverse systems - ranging from materials processes to biophysical phenomena. Parallel formulations of these methods have been shown to be among the most scalable scientific computing applications. Many instances of this class of methods rely on a static bond structure for molecules, rendering them infeasible for reactive systems. Recent work on reactive force fields has resulted in the development of ReaxFF, a novel bond order potential that bridges quantum-scale and classical MD approaches by explicitly modeling bond activity (reactions) and charge equilibration. These aspects of ReaxFF pose significant challenges from a computational standpoint, both in sequential and parallel contexts. Evolving bond structure requires efficient dynamic data structures. Minimizing electrostatic energy through charge equilibration requires the solution of a large sparse linear system with a shielded electrostatic kernel at each sub-femtosecond long time-step. In this context, reaching spatio-temporal scales of tens of nanometers and nanoseconds, where phenomena of interest can be observed, poses significant challenges. In this paper, we present the design and implementation details of the Purdue Reactive Molecular Dynamics code, PuReMD. PuReMD has been demonstrated to be highly efficient (in terms of processor performance) and scalable. It extends current spatio-temporal simulation capability for reactive atomistic systems by over an order of magnitude. It incorporates efficient dynamic data structures, algorithmic optimizations, and effective solvers to deliver low per-time-step simulation time, with a small memory footprint. PuReMD is comprehensively validated for performance and accuracy on up to 3375 cores on a commodity cluster (Hera at LLNL-OCF). Potential performance bottlenecks to scalability beyond our experiments have also been analyzed. PuReMD is available over the public domain and has been used to model diverse systems, ranging from strain relaxation in Si-Ge nanobars, water-silica surface interaction, and oxidative stress in lipid bilayers (bio-membranes).

Bioresorbable silicon electronic sensors for the brain

Abstract: Many procedures in modern clinical medicine rely on the use of electronic implants in treating conditions that range from acute coronary events to traumatic injury. However, standard permanent electronic hardware acts as a nidus for infection: bacteria form biofilms along percutaneous wires, or seed haematogenously, with the potential to migrate within the body and to provoke immune-mediated pathological tissue reactions. The associated surgical retrieval procedures, meanwhile, subject patients to the distress associated with re-operation and expose them to additional complications. Here, we report materials, device architectures, integration strategies, and in vivo demonstrations in rats of implantable, multifunctional silicon sensors for the brain, for which all of the constituent materials naturally resorb via hydrolysis and/or metabolic action, eliminating the need for extraction. Continuous monitoring of intracranial pressure and temperature illustrates functionality essential to the treatment of traumatic brain injury; the measurement performance of our resorbable devices compares favourably with that of non-resorbable clinical standards. In our experiments, insulated percutaneous wires connect to an externally mounted, miniaturized wireless potentiostat for data transmission. In a separate set-up, we connect a sensor to an implanted (but only partially resorbable) data-communication system, proving the principle that there is no need for any percutaneous wiring. The devices can be adapted to sense fluid flow, motion, pH or thermal characteristics, in formats that are compatible with the body's abdomen and extremities, as well as the deep brain, suggesting that the sensors might meet many needs in clinical medicine.

Information theory and radar waveform design

Abstract: The use of information theory to design waveforms for the measurement of extended radar targets exhibiting resonance phenomena is investigated. The target impulse response is introduced to model target scattering behavior. Two radar waveform design problems with constraints on waveform energy and duration are then solved. In the first, a deterministic target impulse response is used to design waveform/receiver-filter pairs for the optimal detection of extended targets in additive noise. In the second, a random target impulse response is used to design waveforms that maximize the mutual information between a target ensemble and the received signal in additive Gaussian noise. The two solutions are contrasted to show the difference between the characteristics of waveforms for extended target detection and information extraction. The optimal target detection solution places as much energy as possible in the largest target scattering mode under the imposed constraints on waveform duration and energy. The optimal information extraction solution distributes the energy among the target scattering modes in order to maximize the mutual information between the target ensemble and the received radar waveform. >