相关论文: Development of an Advanced Force Field for Water u…

We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…

Current state-of-the-art generative models map noise to data distributions by matching flows or scores. A key limitation of these models is their inability to readily integrate available partial observations and additional priors. In…

To analyze hydration effects on macromolecular diffusion, the friction coefficients of macromolecules were examined using molecular dynamics simulations with an all-atom model. In the present study, a method was introduced to decompose the…

Long-range ion induced water-water correlations were recently observed in femtosecond elastic second harmonic scattering experiments of electrolyte solutions. To further the qualitative understanding of these correlations, we derive an…

Accurate prediction of energy and forces for 3D molecular systems is one of fundamental challenges at the core of AI for Science applications. Many powerful and data-efficient neural networks predict molecular energies and forces from…

Simulating liquid water to an accuracy that matches its wealth of available experimental data requires both precise electronic structure methods and reliable sampling of nuclear (quantum) motion. This is challenging because applying the…

Noncovalent interactions--vdW dispersion, hydrogen/halogen bonding, ion-$\pi$, and $\pi$-stacking--govern structure, dynamics, and emergent phenomena in materials and molecular systems, yet accurately learning them alongside covalent forces…

We revisit the long-standing question of whether water molecules dissociate on the Ru(0001) surface through nanosecond-scale path-integral molecular dynamics simulations on a sizable supercell. This is made possible through the development…

We present an implementation of the fast multipole method for computing coulombic electrostatic and polarization forces from polarizable force-fields based on induced point dipole moments. We demonstrate the expected $O(N)$ scaling of that…

The potential of mean force (PMF) between two nano crystals (NCs) represents an effective interaction potential that can be used to study the assembly of NCs to various superstructures. For a given temperature, the effective interaction is…

Using fluorescence microscopy we study the adsorption of single latex microparticles at a water/water interface between demixing aqueous solutions of polymers, generally known as a water-in-water emulsion. Similar microparticles at the…

Simulating water accurately has been a challenge due to the complexity of describing polarization and intermolecular charge transfer. Quantum mechanical (QM) electronic structures provide an accurate description of polarization in response…

Despite the widespread applications of machine learning force fields (MLFF) in solids and small molecules, there is a notable gap in applying MLFF to simulate liquid electrolyte, a critical component of the current commercial lithium-ion…

In molecular dynamics (MD) simulation, force field determines the capability of an individual model in capturing physical and chemistry properties. The method for generating proper parameters of the force field form is the key component for…

Machine learning techniques are essential tools to compute efficient, yet accurate, force fields for atomistic simulations. This approach has recently been extended to incorporate quantum computational methods, making use of variational…

We present a comprehensive methodology to enable addition of van der Waals (vdW) corrections to machine learning (ML) atomistic force fields. Using a Gaussian approximation potential (GAP) [Bart\'ok et al., Phys. Rev. Lett. 104, 136403…

In order to solve the fluid-structure interaction problem of Newtonian fluid, a fluid-structure interaction approach is proposed based on Non-ordinary State-based Peridynamics (NOSB-PD) and Updated Lagrangian particle Hydrodynamics (ULPH),…

We present a two-state empirical valence bond (EVB) potential describing interactions between sulphuric acid and water molecules and designed to model proton transfer between them within a classical dynamical framework. The potential has…

Water-phospholipid interactions at the lipid bilayer/water interfaces are of essential importance for the dynamics, stability and function of biological membrane, and are also strongly associated with numerous biological processes at the…

Even though atomistic and coarse-grained (CG) models have been used to simulate liquid nanodroplets in vapor, very few rigorous studies of the liquid-liquid interface structure are available, and most of them are limited to planar…