相关论文: Reactive Coarse Grained Force Field for Metal-Orga…

Despite the intense activity at the electronic and atomistic resolutions, coarse grained (CG) modeling of MOFs remains largely unexplored. One of the main reasons for this is the lack of adequate CG force fields. In this work, we present…

We employ all-atom well-tempered metadynamics simulations to study the mechanistic details of both the early stages of nucleation and crystal decomposition for the benchmark metal-organic framework ZIF-8. To do so, we developed and…

In this contribution, the well-known MARTINI particle-based coarse graining approach is tested for its ability to model the ZIF-8 metal-organic framework. Its capability to describe structure, lattice parameters, thermal expansion, elastic…

Simulations have acted as a cornerstone to understand MOF/polymer interface structure, however, no molecular-level simulation has yet been performed at the nanoparticle scale. In this work, a hybrid MARTINI/Force Matching (FM) force field…

Coarse-grained (CG) molecular dynamics simulations extend the length and time scale of atomistic simulations by replacing groups of correlated atoms with CG beads. Machine-learned coarse-graining (MLCG) has recently emerged as a promising…

Designing metal-organic frameworks (MOFs) synthesis protocols is currently largely driven by trial-and-error, since we lack fundamental understanding of the molecular level mechanisms that underlie their self-assembly processes. Previous…

Metal-organic frameworks (MOFs) are of immense interest in applications such as gas storage and carbon capture due to their exceptional porosity and tunable chemistry. Their modular nature has enabled the use of template-based methods to…

UiO-66 is the most widely studied metal-organic framework (MOF), on account of its structural tunability given by its capacity of sustaining high amounts of point defects in its structure. Its synthesis mechanism is largely unknown, with…

Coarse graining enables the investigation of molecular dynamics for larger systems and at longer timescales than is possible at atomic resolution. However, a coarse graining model must be formulated such that the conclusions we draw from it…

New metal-organic frameworks (MOFs) are periodically synthesized all over the world due to the wide range of societally and environmentally relevant applications they possess. However, the mechanisms and thermodynamics associated to MOF…

Machine-learned coarse-grained (CG) models have the potential for simulating large molecular complexes beyond what is possible with atomistic molecular dynamics. However, training accurate CG models remains a challenge. A widely used…

The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…

The discovery of Metal-Organic Frameworks (MOFs) with application-specific properties remains a central challenge in materials chemistry, owing to the immense size and complexity of their structural design space. Conventional computational…

Condense phase molecular systems organize in wide range of distinct molecular configurations, including amorphous melt and glass as well as crystals often exhibiting polymorphism, that originate from their intricate intra- and…

The synthesis of metal-organic frameworks (MOFs) in a monolithic morphology is a promising way to achieve the transition of this class of materials from academia to industrial applications. The sol-gel process has been widely employed to…

Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…

Synthesizing new metal-organic frameworks (MOFs) is a challenging task, as the size, morphology, polymorph and type and number of defects present on the synthesis product may depend on many variables, including temperature, solvent,…

Atomistic or ab-initio molecular dynamics simulations are widely used to predict thermodynamics and kinetics and relate them to molecular structure. A common approach to go beyond the time- and length-scales accessible with such…

Sampling equilibrium molecular configurations from the Boltzmann distribution is a longstanding challenge. Boltzmann Generators (BGs) address this by combining exact-likelihood generative models with importance sampling, but practical…

Metal-organic frameworks (MOFs) are an incredibly diverse group of highly porous hybrid materials, which are interesting for a wide range of possible applications. For a reliable description of many of their properties accurate…