HESUAN科研计算
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RESEARCH SERVICES

Find a computational service by research question

Browse eight research areas, focused topics or keywords to review method choices, input requirements, quality controls and concrete deliverables.

Showing 8 of 90 research services

Self-assembly, materials and complex systemsMaterials and complex systems

Self-assembly and supramolecular simulation

Study aggregation, morphology evolution and stability from molecular units, scale choice and initial conditions.

All-atom or coarse-grained modellingAggregation kinetics and contact networksMorphology, hydrogen-bond and stability analysis
Primary deliverySystems and trajectories
Self-assembly, materials and complex systemsMaterials and complex systems

Materials modelling and candidate screening

Combine electronic structure, atomistic simulation and data-driven screening for catalysts, batteries, adsorption and functional materials.

Crystal, surface and defect modellingDFT, adsorption energies and reaction pathsProperty prediction, candidate screening and multi-objective ranking
Primary deliveryStandardised structures and computational dataset
Self-assembly, materials and complex systemsMaterials and complex systems

Multicomponent mixture and phase-behaviour simulation

Track clustering, interfaces and aggregation dynamics in explicit multicomponent systems to identify finite-scale phase-behaviour trends.

Composition, parameterisation and initial packingExplicit-environment molecular dynamicsCluster, interface, RDF, Rg and SASA analysis
Primary deliveryReproducible systems and parameter records
Self-assembly, materials and complex systemsMaterials and complex systems

Catalyst discovery and reaction mechanisms

Compare catalytic centres, adsorbates, intermediates and candidate pathways to prioritise catalyst compositions and experimental conditions.

Active-site and adsorption-geometry screeningIntermediate and transition-state calculationsReaction-energy and descriptor comparison
Primary deliveryAdsorption and intermediate structures
Self-assembly, materials and complex systemsMaterials and complex systems

Battery materials and electrolyte design

Compare battery materials and electrolyte candidates through electrode structure, ion transport, solvation and interfacial reactions.

Periodic structure and defect calculationsElectrolyte molecular dynamicsIon-transport and interfacial-reaction analysis
Primary deliveryStructural and solvation models
Self-assembly, materials and complex systemsMaterials and complex systems

Porous adsorption and separation materials

Compare pore structure, adsorption sites, capacity and mixture selectivity trends in MOFs, COFs, zeolites or porous polymers.

Pore and accessible-volume analysisGCMC or molecular dynamicsAdsorption-site and mixture-selectivity analysis
Primary deliveryPore-structure metrics
Self-assembly, materials and complex systemsMaterials and complex systems

Polymer, coating and adhesive formulation

Compare polymer, coating and adhesive candidates through chain conformation, component compatibility, interfacial adhesion and formulation descriptors.

Polymer-model and parameter preparationMixture or interface molecular simulationCohesive-energy, compatibility and data-driven comparison
Primary deliveryFormulation structural models
Self-assembly, materials and complex systemsMaterials and complex systems

Pharmaceutical polymorph, salt and cocrystal design

Compare pharmaceutical solid-form candidates through molecular complementarity, crystal structures, periodic energetics and property risks.

Ionisation and coformer screeningCrystal-structure or packing candidatesPeriodic optimisation, lattice-energy and property comparison
Primary deliverySalt or cocrystal candidates
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