Coarse graining of force fields for metal–organic frameworks

2016 ◽  
Vol 45 (10) ◽  
pp. 4370-4379 ◽  
Author(s):  
Johannes P. Dürholt ◽  
Raimondas Galvelis ◽  
Rochus Schmid
Keyword(s):  
Genetic Algorithm ◽  
Quantum Mechanic ◽  
Force Field ◽  
Reference Data ◽  
Metal Organic Frameworks ◽  
Coarse Graining ◽  
Coarse Grained ◽  
Optimization Approach ◽  
Metal Organic ◽  
Force Field Parameters

We have adapted our genetic algorithm based optimization approach, originally developed to generate force field parameters from quantum mechanic reference data, to derive a first coarse grained force field for a MOF, taking the atomistic MOF-FF as a reference.

scholarly journals Extension of the Universal Force Field for Metal–Organic Frameworks

2016 ◽  
Vol 12 (10) ◽  
pp. 5215-5225 ◽  
Author(s):  
Damien E. Coupry ◽  
Matthew A. Addicoat ◽  
Thomas Heine
Keyword(s):  
Force Field ◽  
Metal Organic Frameworks ◽  
Universal Force Field ◽  
Metal Organic

scholarly journals Force-Field Prediction of Materials Properties in Metal-Organic Frameworks

2017 ◽  
Vol 8 (2) ◽  
pp. 357-363 ◽  
Author(s):  
Peter G. Boyd ◽  
Seyed Mohamad Moosavi ◽  
Matthew Witman ◽  
Berend Smit
Keyword(s):  
Force Field ◽  
Metal Organic Frameworks ◽  
Materials Properties ◽  
Metal Organic

scholarly journals Structural-Kinetic-Thermodynamic Relationships Identified from Physics-based Molecular Simulation Models

2017 ◽  
Author(s):  
Joseph F. Rudzinski ◽  
Tristan Bereau
Keyword(s):  
Thermodynamic Properties ◽  
Force Field ◽  
Molecular Simulation ◽  
Simulation Models ◽  
Coarse Grained ◽  
Kinetic Properties ◽  
Coarse Grained Model ◽  
Forbidden Configurations ◽  
Force Field Parameters ◽  
Representative System

Coarse-grained molecular simulation models have provided immense, often general, insight into the complex behavior of condensed-phase systems, but suffer from a lost connection to the true dynamical properties of the underlying system. In general, the physics that is built into a model shapes the free-energy landscape, restricting the attainable static and kinetic properties. In this work, we perform a detailed investigation into the property interrelationships resulting from these restrictions, for a representative system of the helix-coil transition. Inspired by high-throughput studies, we systematically vary force-field parameters and monitor their structural, kinetic, and thermodynamic properties. The focus of our investigation is a simple coarse-grained model, which accurately represents the underlying structural ensemble, i.e., effectively avoids sterically-forbidden configurations. As a result of this built-in physics, we observe a rather large restriction in the topology of the networks characterizing the simulation kinetics. When screening across force-field parameters, we find that structurally-accurate models also best reproduce the kinetics, suggesting structural-kinetic relationships for these models. Additionally, an investigation into thermodynamic properties reveals a link between the cooperativity of the transition and the network topology at a single reference temperature.

Evaluation of Force Field Performance for High-Throughput Screening of Gas Uptake in Metal–Organic Frameworks

2015 ◽  
Vol 119 (6) ◽  
pp. 3143-3152 ◽  
Author(s):  
Jesse G. McDaniel ◽  
Song Li ◽  
Emmanouil Tylianakis ◽  
Randall Q. Snurr ◽  
J. R. Schmidt
Keyword(s):  
Force Field ◽  
High Throughput ◽  
High Throughput Screening ◽  
Metal Organic Frameworks ◽  
Field Performance ◽  
Gas Uptake ◽  
Metal Organic

Combined quantum mechanical and molecular mechanical method for metal–organic frameworks: proton topologies of NU-1000

2018 ◽  
Vol 20 (3) ◽  
pp. 1778-1786 ◽  
Author(s):  
Xin-Ping Wu ◽  
Laura Gagliardi ◽  
Donald G. Truhlar
Keyword(s):  
Force Field ◽  
Metal Organic Frameworks ◽  
Quantum Mechanical ◽  
Mechanical Method ◽  
Metal Organic

A force field is presented for NU-1000 and tested by electronically embedded QM/MM calculations, which yield accurate structures and relative energies for various proton topologies.

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