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67 results found

FEASST: Free Energy and Advanced Sampling Simulation Toolkit

Data provided by  National Institute of Standards and Technology

The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free, open-source, modular program to conduct molecular and particle-based simulations with flat-histogram Monte Carlo and molecular dynamics methods. It is a software written in C++ and python which is made publicly available to aid in reproducibility. It is also provided as a service to the scientific community in which there are few , if any, Monte Carlo programs that support flat histogram methods and advanced sampling algorithms. This software is expected to be updated frequently with new methods.

Tags: monte carlo,molecular simulation,free energy,flat histogram,C++,python,

Modified: 2024-02-22

Views: 0

Source of the Refl1d program for modeling and analyzing neutron and X-ray reflectometry data, with the addition of distributed roughness capability.

Data provided by  National Institute of Standards and Technology

Source of the Refl1d program for modeling and analyzing neutron and X-ray reflectometry data, with the addition of distributed roughness capability.

Tags: neutron scattering,reflectometry,polarized,Bayesian,roughness,python,

Modified: 2024-02-22

Views: 0

pyPRISM: A Computational Tool for Liquid State Theory Calculations of Macromolecular Materials

Data provided by  National Institute of Standards and Technology

Polymer Reference Interaction Site Model (PRISM) theory describes the equilibrium spatial-correlations of liquid-like polymer systems including melts, blends, solutions, block copolymers, ionomers, liquid crystal forming polymers and nanocomposites. Using PRISM theory, one can calculate thermodynamic (e.g., second virial coefficients, Flory-Huggins interaction parameters, potentials of mean force) and structural (eg., pair correlation functions, structure factors) information for these macromolecular materials.

Tags: polymer,theory,liquid-state theory,python,polymer nanocomposite,polymer solution,X-ray scattering,neutron scattering,software,tool,computation,

Modified: 2024-02-22

Views: 0

NIST Micronutrients Measurement Quality Assurance Program Winter and Summer 2017 Comparability Studies

Data provided by  National Institute of Standards and Technology

The Micronutrients Measurement Quality Assurance Program (MMQAP) was coordinated by the Chemical Sciences Division and supported measurement technology for selected fat- and water-soluble vitamins and carotenoids in human serum. This program was initiated in 1984 by the National Cancer Institute Division of Cancer Prevention and Control to ensure the long-term reliability of the measurements made while studying the possible cancer chemoprevention roles of these compounds.

Tags: interlaboratory comparisons,Biosciences and Health,Energy,Environment and Climate,Food and Nutrition,fat-soluble vitamins,Carotenoids,Vitamin C,Human Serum,interlaboratory study,

Modified: 2024-02-22

Views: 0

Manufacturing Cost Guide

Data provided by  National Institute of Standards and Technology

The Manufacturing Cost Guide is a tool that estimates the costs that US manufacturers face and can be used to help gauge the potential returns on manufacturing industry research projects through cost reductions. These costs are grouped into various standardized categories such as the North American Industry Classification System (NAICS) and the Standard Occupational Classification (SOC) system along with other non-standardized costs.

The tool can be used to answer questions such as:

Tags: manufacturing,cost,input output,economics,labor,maintenance,Energy,value added,supply chain,environmental impact,environmental sustainability,

Modified: 2024-02-22

Views: 0

pyLLE: a Fast and User Friendly Lugiato-Lefever Equation Solver

Data provided by  National Institute of Standards and Technology

We present the development of pyLLE, a freely accessible Lugiato-Lefever equation solver programmed in Python and Julia and optimized for the simulation of microresonator frequency combs. Examples illustrating its operation and performance are presented.

Tags: photonics,optics,frequency combs,python,julia,

Modified: 2024-02-22

Views: 0

FIZ/NIST Inorganic Crystal Structure Database (ICSD) - SRD 84

Data provided by  National Institute of Standards and Technology

The Inorganic Crystal Structure Database (ICSD) is produced cooperatively by the Fachinformationszentrum Karlsruhe (FIZ) and the National Institute of Standards and Technology (NIST). Components and devices used in a broad spectrum of technology sectors such as health care, communications, energy and electronics are manufactured from crystalline materials; the development of advanced crystalline materials requires accurate crystal-structure data.

Tags: Rietveld profiles,X ray crystallography,X ray diffraction,X rays,XRD,absolute configurations,chemical structures,crystal data,crystal structures,crystallography,crystals,defect structures,diffraction,disorders,electron diffractions,electrons,identification,inorganic,inorganic structures,magnetic structures,materials,metals,mineral names,minerals,mixed crystal solid solutions,mixed crystals,modulated structures,neutron diffractions,neutrons,nuclear magnetic resonance,polytype structures,powder simulations,power,powers,prediction,simulations,single crystals,structure predictions,structures,synchroton radiations,twinned crystals,visualizations,x ray diffractions,

Modified: 2024-02-22

Views: 0

NIST/ARPA-E Database of Novel and Emerging Adsorbent Materials

Data provided by  National Institute of Standards and Technology

The NIST/ARPA-E Database of Novel and Emerging Adsorbent Materials is a free, web-based catalog of adsorbent materials and measured adsorption properties of numerous materials obtained from article entries from the scientific literature. Search fields for the database include adsorbent material, adsorbate gas, experimental conditions (pressure, temperature), and bibliographic information (author, title, journal), and results from queries are provided as a list of articles matching the search parameters.

Tags: adsorbate,adsorbent,adsorption,isotherm,metal organic Framework,porous Material,surface science,Advanced Materials,Energy,Environment and Climate,manufacturing,

Modified: 2024-02-22

Views: 0

High Temperature High Pressure U-tube Density Measurements

Data provided by  National Institute of Standards and Technology

Compressed-liquid density data for pure fluids and binary mixtures. Temperature range 270 K to 470 K up to pressures of 50MPa.

Tags: density,vibrating U-tube,compressed-liquids,Energy,

Modified: 2024-02-22

Views: 0

SRM 1632d Trace Elements in Coal (Bituminous)

Data provided by  National Institute of Standards and Technology

Standard Reference Material 1632d Trace Elements in Coal (Bituminous) - This Standard Reference Material (SRM) is intended primarily for use in the evaluation of techniques used in the analysis of coals and materials of a similar matrix. A unit of SRM 1632d consists of 50 g of bituminous coal that was ground to pass a 250 µm (60 mesh) sieve, homogenized, bottled under an argon atmosphere, and sealed in an aluminized bag. This data is public in the Certificate of Analysis for this material.

Tags: SRM,Standard Reference Material,coal,sulfur,mercury,chlorine,trace elements,Energy,

Modified: 2024-02-22

Views: 0