Carlo Simulations for Liquids

W. L. Jorgensen, Monte Carlo simulations for liquids. In Encyclopedia of Computational Chemistry, P. V. Rague Schleyer, Ed., Wiley, New York, 1998, 1754-1763. 

W. L. Jorgensen, Monte Carlo simulations for liquids, in Encyclopaedia of... 

Jorgensen, W. L. Intermolecular potential functions and Monte Carlo simulations for liquid sulfur compounds, J. Phys. Chem. 1986,90, 6379-6388. 

Combined Quantum Mechanical and Molecular Mechanical Potentials Combined Quantum Mechanics and Molecular Mechanics Approaches to Chemical and Biochemical Reactivity Continuum Solvation Density Functional Theory (DFT), Hartree-Fock (HF), and the Self-consistent Field MNDO Monte Carlo Simulations for Liquids Quantum Mechanical/Molecular Mechanical (QM/MM) Coupled Potentials Quantum Mechanics/Molecular Mechanics (QM/MM) Self-consistent Reaction Field Methods Self-consistent Reaction Field Methods Cavities Solvation Modeling TURBOMOLE. 

Free Energy Calculations Methods and Applications Free Energy Perturbation Calculations Free Energy Simulations Hydrophobic Effect Monte Carlo Simulations for Liquids OPLS Force Fields. 

Intermolecular Interactions by Perturbation Theory Molecular Dynamics and Hybrid Monte Carlo in Systems with Multiple Time Scales and Long-range Forces Reference System Propagator Algorithms Molecular Dynamics Simulations of Nucleic Acids Molecular Dynamics Studies of Lipid Bilayers Molecular Dynamics Techniques and Applications to Proteins Monte Carlo Simulations for Liquid Monte Carlo Simulations for Polymers. 

Designing an effective recipe to conduct a Monte Carlo simulation of a simple fluid is, in most situations, fairly straightforward (see Monte Carlo Simulations for Complex Fluids and Monte Carlo Simulations for Liquids). Unfortunately, as the number of internal degrees of freedom of a molecule increases, so does the complexity of the Monte Carlo recipe. This article is intended to provide an overview of several algorithms that have been devised to surmount some of the difficulties associated with the simulation of polymeric fluids. 

Monte Carlo Simulations for Complex Fluids Monte Carlo Simulations for Liquids Polymer Brushes Polymers Melts and Blends. 

Here, the concept of particle scaling introduced in SPT is combined with equation (30) to evaluate Gc. This kind of relationship has been validated by a molecular dynamic study made by Postma et al. who performed a computer simulation to create five cavities of different sizes in water using simple point charge water molecules (see Free Energy Changes in Solution and Monte Carlo Simulations for Liquids for a review of computer simulation techniques). The numerical results from molecular dynamics simulation correlate very well with the cavity volume (computed from cavity thermal radius. Figure 3). A comparison between the isothermal compressibility method and SPT is given in Section 3. 

Continuum Solvation COSMO and COSMO-RS Free Energy Changes in Solution Hydrophobic Effect Molecular Surface and Volume Molecular Surfaces and Solubility Monte Carlo Simulations for Liquids Scaled Particle Theory Self-consistent Reaction Field Methods Solvation Modeling. 

Numerous simulations (see Monte Carlo Simulations for Complex Fluids and Monte Carlo Simulations for Liquids) have been performed on fluids very near to the critical point, with the explicit purpose of elucidating critical exponents and other near-critical properties. However, such studies of the near-critical region have, so far, been unable to provide a description of SCFs further from the critical point, where the correlation length ceases to be of macroscopic dimension and the details of the intermolecular interactions may become important. Thus, the present discussion is confined to simulation studies which are directed more generally towards understanding SCFs. 

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