Atoms and molecules in motion
Theory & Simulation (Theory & Simulation )
- Ab-initio molecular dynamics. Trajectories obtained from the Car-Parrinello Lagrangian or from the Hellmann–Feynman forces calculated on the Born–Oppenheimer (BO) surface within DFT calculations; several thermodynamic ensembles (NVE, NVT, NPT).
- Temperature activated events. Location of transition states, minimum-energy paths (Nudged Elastic Band balculations) and free energy landscapes (Metadynamics, constrained dynamics); Transition state theory and rates.
- Modelling the effects of complex chemical environments on a quantum-mechanical system. Quantum Mechanics/Molecular Mechanics approaches; Implicit solvents; Cavitation and pressure effects.
- Reactive Force Field Molecular Dynamics. Trajectories obtained at long time scale and large systems typical of ForceField simulations including now chemical reactions using ReaxFF reactive force field.
- Atomistic and Coarse-Grained Force Field Molecular Dynamics. Simulations of very large molecular and supramolecular systems up to time scales of microseconds using atomistic, residue-based or shape-based coarse-grain forcefield models.
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Instruments datasheets
CNR-IOM @TS
Italy
Quantum ESPRESSO
ICN2
Spain
SIESTA
UMIL
Italy
LAMMPS
Suitable to model atomic, polymeric, biological, solid-state (metals, ceramics, oxides), granular, coarse-grained, or macroscopic systems using a variety of interatomic potentials (force fields, including machine learned interparticle potentials, developed by the group) and boundary conditions. To simulate large systems up to millions or billions. Used to study nanotribology; nano-assembled systems; complex interfaces organic/inorganic in various conditions.
UMIL
Italy
LODIS
Classical MD code focusing on the modelling formation processes (one-by-one; coalescence; freezing) of metallic nanosystems, e.g. nanoparticles, nanoalloys, assembled metallic nanofilaments and nanofoams, in vacuum and surrounded by an implicit environment. Used to reveal structural and chemical stability as well as to address atomistic rearrangements at finite temperatures and over several hundreds of ns.
See https://github.com/kcl-tscm/LoDiS
UMIL
Italy
SAPPHIRE
Geometrical characterisation of MD trajectories, classification of geometrical families and chemical ordering in complex nanosystems. Distribution of catalytic sites and estimate of the catalytic performance. Estimate of optical response of nanoalloys using GDM approaches.
See https://pubs.rsc.org/en/Content/ArticleLanding/2022/FD/D2FD00097K
CSIC-ICMAB
Spain
VASP
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Also consider
Theory & Simulation
SGSEP Structural and ground-state electronic properties
This technique offers the possibility of simulating structural and electronic properties based on the electronic ground state, including electronic charge analysis, energetics of formation, structural and vibrational properties; IR, Raman, EPR, NMR, core-level XAS & XPS, STM & AFM.
Theory & Simulation
TP Transport properties
This technique offers the possibility of modeling electronic quantum charge transport (Green’s function Landauer formalism), spin-dependent conductivities for spintronics applications, as well as thermal transport (Seebeck coefficients, semiclassical Boltzmann transport equation, ...).
Electronic & Chemical & Magnetic Characterization
XPS X-ray Photoelectron Spectroscopy
XPS is a surface spectroscopic technique for quantitative measurements of the elemental composition or stoichiometry and the chemical state of the present elements, like their oxidation state and chemical bonds. XPS is highly surface sensitive, giving chemical and binding energy information from the a narrow region close to the surface.
Structural & Morphology Characterization
XRD X-Ray Diffraction
XRD provides non-destructive information on the structural order of a material. At large scattering angles XRD permits to identify different crystal phases and to quantify lattice distances and crystalline volume fractions. At low angles of incidence the surface roughness of a single crystal and the thickness of a deposition layer can be obtained.
Structural & Morphology Characterization
TEM Transmission Electron Microscopy
In TEM/Scanning TEM (STEM) high energy electrons incident on ultra-thin samples, allow imaging, diffraction, electron energy loss spectroscopy and chemical analysis of solid materials with a spatial resolution on the order of 1-2 Å. Samples must have a thickness of a few tens of nanometres and are prepared in sample preparation laboratory.
