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893 results on '"Grand canonical monte carlo"'

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1. Molecular simulation study of adsorption-diffusion of CH4, CO2 and H2O in gas-fat coal.

2. Molecular model construction of bituminous coal and its oxygen adsorption characteristics under different moisture conditions.

3. Molecular modeling of cryogenic hydrogen behavior in vapor–liquid equilibria and confinement.

4. Molecular simulation study of adsorption-diffusion of CH4, CO2 and H2O in gas-fat coal

5. Adsorption and Diffusion Properties of Gas in Nanopores of Kerogen: Insights from Grand Canonical Monte Carlo and Molecular Dynamics Simulations.

6. Simulation study on functional group‐modified Ni‐MOF‐74 for CH4/N2 adsorption separation.

7. Data-driven discovery of novel metal organic frameworks with superior ammonia adsorption capacity

8. Enhancing sampling of water rehydration upon ligand binding using variants of grand canonical Monte Carlo.

9. Selective adsorption mechanism of CO2/CH4/N2 multi-component gas mixtures by N/S atoms and functional groups in coal.

10. Evaluating the potential of NUIG2 metal–organic framework for adsorption of short linear alkanes at low pressure.

11. Simulation of gas molecules permeation diffusion in coal structure and gangue slit structure

13. Effective Adsorption of Chlorinated Polyfluoroalkyl Ether Sulfonates from Wastewater by Nano-Activated Carbon: Performance and Mechanisms.

14. Effects of crystal chemistry on adsorption, occurrence, and mobility of water in palygorskite tunnels.

15. Experimental and theoretical calculations insight into acetone adsorption by porous carbon at different pressures: Effects of pore structure and oxygen groups.

16. Surface Heterogeneity Affects Adsorption Selectivity for CO2 Over CH4 in Bare Mesostructured Silica with 2D Hexagonal Symmetry and Different Pore Size.

17. Surface Heterogeneity Affects Adsorption Selectivity for CO2 Over CH4 in Bare Mesostructured Silica with 2D Hexagonal Symmetry and Different Pore Size

18. Computational Study of Metal‐Organic Frameworks for Hydrogen Sulfide Adsorption: Grand Canonical Monte Carlo and Molecular Dynamics Simulations.

19. Molecular simulations of interfacial systems: challenges, applications and future perspectives.

20. Simulating water adsorption in metal–organic frameworks with open metal sites using the 12-6-4 Lennard–Jones potential.

21. Insights into the solubility of H2 in various polyethylene matrices at high pressure: A coarse-grained MC/MD study.

22. Computer-aided design of high-connectivity covalent organic frameworks as CH4/H2 adsorption and separation media.

23. Effects of coal molecular structure and pore morphology on methane adsorption and accumulation mechanism.

24. Exploring the Potential of a Highly Scalable Metal-Organic Framework CALF-20 for Selective Gas Adsorption at Low Pressure.

25. Hydrogen adsorption on methyl-functionalized IRMOF-1 and IRMOF-18 by molecular simulation.

26. Experiments‐Guided Modeling of MCM‐41: Impact of Pore Symmetry on Gas Adsorption.

27. Effective Adsorption of Chlorinated Polyfluoroalkyl Ether Sulfonates from Wastewater by Nano-Activated Carbon: Performance and Mechanisms

28. Molecular investigation of gas adsorption, separation, and transport on carbon nanoscrolls: A combined grand canonical Monte Carlo and molecular dynamics study

29. Molecular investigation of gas adsorption, separation, and transport on carbon nanoscrolls: A combined grand canonical Monte Carlo and molecular dynamics study

30. Study on the adsorption properties of metal–organic frameworks (PCN-228', PCN-230).

31. Insights into the Gas Adsorption Mechanisms in Metal–Organic Frameworks from Classical Molecular Simulations

32. Molecular simulation on hydrogen storage properties of five novel covalent organic frameworks with the higher valency.

33. Discovery of High‐Performing Metal–Organic Frameworks for On‐Board Methane Storage and Delivery via LNG–ANG Coupling: High‐Throughput Screening, Machine Learning, and Experimental Validation.

34. A Computational Study on Phenyldiboronic Acid-Pillared Graphene Oxide Frameworks for Gas Storage and Separation.

35. Impact of the water content on CO2 and CH4 adsorption and diffusion in quartz nanopores: A comprehensive study using GCMC, MD, and DFT.

36. Discovery of High‐Performing Metal–Organic Frameworks for On‐Board Methane Storage and Delivery via LNG–ANG Coupling: High‐Throughput Screening, Machine Learning, and Experimental Validation

37. Molecular basis for pH sensing in the KDEL trafficking receptor.

38. Exploring the Potential of a Highly Scalable Metal-Organic Framework CALF-20 for Selective Gas Adsorption at Low Pressure

39. Estimation of CO2 Separation Performances through CHA-Type Zeolite Membranes Using Molecular Simulation

40. Industrially challenging separations via adsorption in metal-organic frameworks : a computational exploration

41. Heat capacity, isothermal compressibility, isosteric heat of adsorption and thermal expansion of water confined in C-S-H

42. Simulation study on functional group-modified Ni-MOF-74 for CH 4 /N 2 adsorption separation.

43. Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment.

44. Moisture uptake in nanocellulose: the effects of relative humidity, temperature and degree of crystallinity.

46. Theoretical investigation of ZIFs as adsorbents or membranes for separating noble gas mixtures: applying a newer method for predicting performances.

47. How does the shape and surface energy of pores affect the adsorption of nanoconfined fluids?

48. Methane and carbon dioxide in dual‐porosity organic matter: Molecular simulations of adsorption and diffusion.

49. Tailoring ammonia capture in MOFs and COFs: A multi-scale and machine learning comprehensive investigation of functional group modification.

50. Structural characterization of carbonaceous engine deposits

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