Modeling and Simulation

The scientific impact of data collected in a neutron scattering experiment is only realized in its analysis, interpretation (modeling), and ultimately its communication and publication. ORNL is targeting three areas to improve data analysis and visualization.

First, scientific productivity and impact can be enhanced by lowering barriers to scientific interpretation. ORNL took a step in 2010 by partnering with the ISIS neutron scattering facility in England on the joint development of the MANTID data reduction and analysis software package. Further development of MANTID is expected to provide foundational support for data reduction and analysis. Second, efficiencies in the use of beam time can be achieved as visualization and analysis of reduced data approaches near real time availability, providing feedback during the performance of an experiment. This is the goal of the ADARA (Accelerating Data Acquisition Reduction and Analysis) Project. ADARA combines resources from the ORNL Computing and Computational Sciences Directorate (CCSD) and NScD and leverages the MANTID framework. The third foundational project is the development of the next generation SNS instrument control system that addresses reliability and flexibility of beam lines by leveraging a common control framework that is widely used at other facilities. This effort will incorporate developments in ADARA and MANTID to allow intelligent feedback to the instrument control system, optimizing use of neutron beam time.

Integration of Neutron Scattering with High Performance Computing

Our data and modeling vision is to tightly integrate neutron scattering with ORNL strengths in high performance computing and materials theory. We are working to integrate the techniques of high performance computational simulation and modeling with the analysis of neutron scattering data. The scientific impact of such integration is twofold. First it allows the power of computational modeling to provide predictive guidance in the interpretation of the experimental data. Second, by refining the computational predictions against the experimental data, it improves the computational model so that its predictions are more reliable and accurate. This integration will be particularly important in the emerging areas of multiscale complexity and interfaces in our science priorities.

Center for Accelerating Materials Modeling

Neutron scattering enables simultaneous measurement of structural and dynamic properties of materials from the atomic scale (0.1 nm, 0.1ps) to the meso scale (1µm, 1µs). These ranges are remarkably complementary to current capabilities of computational modeling, and the simplicity of the scattering cross section allows for the straightforward prediction of neutron scattering data from atomic trajectories in a computer model.

The Center for Accelerating Materials Modeling (CAMM) is escalating the rate of scientific discovery by integrating modeling into all aspects of the experimental chain, enabling refinement of model parameters such as force fields and allowing researchers to compare model and experimental results in near real time.

Learn more about CAMM at camm.ornl.gov