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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
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
NIST Thermophysical Properties of Hydrocarbon Mixtures Database- SRD 4
Data provided by National Institute of Standards and Technology
SUPERTRAPP is an interactive computer program for predicting thermodynamic and transport properties of pure fluids and fluid mixtures containing up to 20 components. The components are selected from a database of 210 components, mostly hydrocarbons. SUPERTRAPP performs phase equilibria calculations and gives the thermophysical properties of all phases and the feed.
Tags: Lennard Jones,butenes,chemical engineering,chemistry,equations of state,flash calculations,fluids,gaseous,gases,hydrocarbons,liquidus,mixtures,natural gases,petrochemicals,phase equilibria,physics,supercritical fluids,thermo chemistry,thermo physical,thermochemical data,thermodynamic data,thermodynamic properties,thermodynamics,thermophysics,transport properties,transport property data,
Modified: 2024-02-22
Views: 0
NIST XCOM: Photon Cross Sections Database - SRD 8
Data provided by National Institute of Standards and Technology
A web database is provided which can be used to calculate photon cross sections for scattering, photoelectric absorption and pair production, as well as total attenuation coefficients, for any element, compound or mixture (Z <= 100) at energies from 1 keV to 100 GeV. XCOM provides two forms of output: (a) tables which correspond closely in format to existing tables in the literature; (b) graphical display of the tabular data.
Tags: X rays,Xrays,bremsstrahlung,electron pair productions,elements,energies,gamma rays,mixtures,nuclear pair productions,nuclear physics,photons,physics,total attenuation coefficients,
Modified: 2024-02-22
Views: 0
NIST/ASME Steam Properties Database - SRD 10
Data provided by National Institute of Standards and Technology
The NIST/ASME Steam Properties Database is based upon the International Association for the Properties of Water and Steam (IAPWS) 1995 formulation for general and scientific use for the thermodynamic properties of water, this updated version provides water properties from the international standards over a wide range of conditions. Version 3.0 incorporates new IAPWS standards adopted in 2008 for the viscosity and for the melting and sublimation curves and in 2011 for the thermal conductivity.
Tags: chemical engineering,chemistry,dielectric,energies,equations of state,fluids,gas phases,liquid phases,phase equilibria,physics,properties of water,refractive index,refractivity,steam tables,supercritical,thermodynamic data,thermodynamic properties,thermodynamics,thermophysical,thermophysics,transport properties,transport property data,
Modified: 2024-02-22
Views: 0
NIST Reference Fluid Thermodynamic and Transport Properties Database (REFPROP) Version 9 - SRD 23
Data provided by National Institute of Standards and Technology
**NOTICE: THIS VERSION OF REFPROP (9.1) has been superseded by Version 10: https://doi.org/10.18434/T4/1502528 ** NIST Standard Reference Data 23 contains revised data in a Windows version of the database, including 105 pure fluids and allowing mixtures of up to 20 components. The fluids include the environmentally acceptable HFCs, traditional HFCs and CFCs and 'natural' refrigerants like ammonia. Version9.1 REFPROP 9.1 has replaced the NIST 12 and 14 databases.
Tags: AGA-8,Benedict Webb Rubin,CFCs,Excels,FORTRAN,GERG 2004,GERG 2008,Gibbs,Gruneisen,HCFCs,HFCs,Joule-Thomson,Lennard Jones,MBWR,Pitzer,Second cross virial coefficient,acentric factors,adiabatics,air,air conditioning,air conductivities,air densities,air viscosities,alternative refrigerants,azeotropes,binaries,binary mixtures,biodiesels,biofuels,boiling points,boilings,butenes,calorific values,chemical engineering,chemical potentials,chemicals,chemistry,chlorofluorocarbons,compressed natural gases,conductivity functions,cooling equipment,critical flow factors,criticals,cryogen,cryogenics,energies,equations of state,excess values,extended corresponding states,fatty acid methyl esters,fluids,fluorinated,freons,fugacity coefficients,fundamentals,gas and oil,gas phases,gaseous,gases,graphical interfaces,greenhouse gases,gross heating values,heats,heavy waters,hydrocarbons,hydrochlorofluorocarbons,hydrofluorocarbons,hydrogen fuel cells,interaction parameters,liquid equilibria,liquified natural gases,mechanical engineering,mixtures,modelings,molar masses,natural gases,net heating values,normal hydrogens,nuclear magnetic resonance,orthohydrogens,ozone depletions,parahydrogens,phase boundaries,phase diagrams,phase equilibria,physical,physics,pseudo pure fluids,pure fluids,reference states,refrigerants,refrigerations,saturated,siloxanes,software,sound speeds,specific heat inputs,states,substances,supercritical CO2,thermal,thermo chemistry,thermo physical,thermochemical data,thermodynamic data,thermodynamic properties,thermodynamics,thermophysical data,thermophysical properties,thermophysics,thermos,transport equations,transport properties,transport property data,triples,vapor,vapor compression cycles,water densities,water properties,water vapor pressures,
Modified: 2024-02-22
Views: 0
NIST/EPA Gas-Phase Infrared Database JCAMP Format - SRD 35
Data provided by National Institute of Standards and Technology
This data collection contains 5,228 infrared spectra of different compounds along with chemical structures for most of them. Spectra are provided on a CD-ROM in the JCAMP-DX (Joint Committee for Atomic and Molecular Physical Data 'Data Exchange') format. Chemical structures are provided in the MOL-file format. The IR data originated from two sources, from the so-called 'EPA Vapor-Phase IR Library' and from NIST laboratories.
Tags: Joint Committee for Atomic and Molecular Physical Data,absorption spectra,chemical structures,gas phases,gases,infra red,infrared spectra,mass spectra,mass spectrometry,molecular spectroscopy,molecular vibrations,physics,spectra,spectroscopy,structural data,structures,vapor phase infrared,
Modified: 2024-02-22
Views: 0
NIST X-Ray Form Factor, Attenuation and Scattering Tables - SRD 66
Data provided by National Institute of Standards and Technology
This database collects tables and graphs of the form factors, the photoabsorption cross section, and the total attenuation coefficient for any element (Z <= 92). Version 2.1
Tags: Dirac,Dirac Hartree Fock,X rays,Xrays,conversion factors,correction factors,energies,form factors,gamma rays,hyphenate-ITS 90,photoelectric attenuation coefficients,physics,scattering contributions,seebecks,thermoelectrics,ultraviolet,uv vis,
Modified: 2024-02-22
Views: 0
