The molecular details of an electrocatalytic interface play essential role in the production sustainable fuels and value-added chemicals. Many electrochemical reactions exhibit strong cation-dependent activities, but how cations affect reaction kinetics is still elusive. We report effect (K+, Li+, Ba2+) on interfacial water structure using second-harmonic generation (SHG) classical dynamics (MD) simulation. second- (χH2O(2)) third-order (χH2O(3)) optical susceptibilities Pt are smaller...

Even though nucleation is ubiquitous in different science and engineering problems, investigating extremely difficult due to the complicated ranges of time length scales involved. In this work, we simulate NaCl both molten aqueous environments using enhanced sampling all-atom molecular dynamics with deep-learning-based estimation reaction coordinates. By incorporating various structural order parameters learning coordinate as a function thereof, achieve significantly improved relative...

Electric field induced antiferroelectric-ferroelectric phase transition is a double-edged sword for energy storage properties, which not only offers congenital superiority with substantial density but also poses significant challenges such as large polarization hysteresis and poor efficiency, deteriorating the operation service life of capacitors. Here, entropy increase effect utilized to simultaneously break long-range antiferroelectric order locally adjust fourfold commensurate modulated...

We investigate the hypothesis that mineral/water interfaces played a crucial catalytic role in peptide formation by promoting self-assembly of amino acids. Using classical molecular dynamics simulations, we demonstrate α-alumina(0001) surface exhibits an affinity 4 k B T for individual glycine or GG dipeptide molecules due to hydrogen bonds. In simulations with multiple molecules, surface-bound enhances further adsorption, leading long chains connected bonds between carboxyl and amine groups...

Abstract Water/oxide interfaces are ubiquitous on earth and show significant influence many chemical processes. For example, understanding water solute adsorption as well catalytic splitting can help build better fuel cells solar to overcome our looming energy crisis; the interaction between biomolecules water/oxide is one hypothesis explain origin of life. However, knowledge in this area still limited due difficulty studying water/solid interfaces. As a result, research using increasingly...

The development of growth factor-free biomaterials for bone tissue regeneration with anti-infection and anti-inflammatory activities remains challenging. Black phosphorus nanosheets (BPNs), distinctive attributes, including photothermal conversion calcium ion chelation, offer potential use in engineering infection prevention. However, BPNs are prone to oxidation degradation aqueous environments, methods stabilize long-term repair remain insufficient. Herein, zeolitic imidazolate framework-8...

A highly efficient Ni/N–C catalyst was synthesized by facile pyrolysis of a Ni-MOF, and its catalytic hydrogenolysis performance towards C–O bonds in lignin evaluated detail using diphenyl ether (DPE) as model compound.

Background: The lung ultrasound score was developed for rapidly assessing the extent of ventilation, and it can predict failure to wean various types patients off mechanical ventilation. Whether is also effective COVID-19 unclear. Methods: This single-center, prospective, observational study conducted assess ability 12-region In parallel, we assessed whether right hemidiaphragmatic excursion or previously published predictors weaning apply these patients. Predictive in terms area under...

In this work we examine the nucleation from NaCl aqueous solutions within nano-confined environments, employing enhanced sampling molecular dynamics simulations integrated with machine learning-derived reaction coordinates. Through our simulations, successfully induce phase transitions between solid, liquid, and a hydrated phase, typically observed at lower temperatures in bulk environments. Interestingly, nano-confinement serves to stabilize solid elevate melting points. Our explain these...

Alumina is one of the most abundant minerals and has a wide range industrial applications, with catalysis as important. Of particular relevance for structure mineral/water interface. In this work, water sodium halide adsorption at neutral α-alumina(0001)/water interface are investigated using molecular dynamics simulations. This work demonstrates accuracy chosen model alumina/water shows that high charge density monovalent ions, such Na+ F–, have strong affinity due to specific pattern...

Acid/base chemistry is an intriguing topic that still constitutes a challenge for computational chemistry. While estimating the acid dissociation constant (or pKa) could shed light on many processes, especially in fields of biochemistry and geochemistry, evaluating relative stability between protonated nonprotonated species often very difficult. Indeed, prerequisite calculating pKa any molecule accurate description energetics water dissociation. Here, we applied constrained molecular...

We investigate the hypothesis that mineral/water interfaces played a crucial catalytic role in peptide formation by promoting self-assembly of amino acids. Using force-field-based molecular dynamics simulations, we demonstrate $\alpha$-alumina (0001) surface exhibits an affinity 4 kBT for individual glycine or GG dipeptide molecules, due to hydrogen bonds formed at both C- and N-termini. In simulations with multiple surface-bound enhances further adsorption, leading long chains connected...

We investigate the hypothesis that mineral/water interfaces played a crucial catalytic role in peptide formation by promoting self-assembly of amino acids. Using force-field-based molecular dynamics simulations, we demonstrate $\alpha$-alumina (0001) surface exhibits an affinity 4 kBT for individual glycine or GG dipeptide molecules, due to hydrogen bonds formed at both C- and N-termini. In simulations with multiple surface-bound enhances further adsorption, leading long chains connected...

Cancer remains a leading cause of mortality worldwide, with human exonuclease 1 (EXO1) emerging as key player in DNA repair and damage response pathways, critical for genomic stability tumor evolution. The aim this study was to conduct comprehensive pan-cancer analysis elucidate the multifaceted roles EXO1 various malignancies. Leveraging public databases including TCGA, GTEx, HPA, cBioPortal, UALCAN, STRING, CancerSEA TISIDB database, we examined EXO1's expression, diagnostic potential,...

Investigating nucleation in charged nanoconfined environments under electric fields is crucial for many scientific and engineering applications. Here we study the of NaCl from aqueous solution near surfaces using machine-learning-augmented enhanced sampling molecular dynamics simulations. Our simulations successfully drive phase transitions between liquid solid phases NaCl. The stabilized fields, particularly at an intermediate surface charge density. We examine which physical...

The significant polarization hysteresis under external fields can be stimulated by long-range ordered distortions, including cation displacements and oxygen octahedral tilts, deteriorating the energy storage performance reliable operation of dielectric capacitors. Here, we propose a strategy localized distortion to craft disordered nanostructure landscape, manifested as strongly polar orthorhombic rocks dissociated in transition region polymorphic nanoclusters strong oxygen-tilted blocks...

Investigating nucleation in charged nanoconfined environments under electric fields is crucial for many scientific and engineering applications. Here we study the of NaCl from aqueous solution near surfaces using machine-learning-augmented enhanced sampling molecular dynamics simulations. Our simulations successfully drive phase transitions between liquid solid phases NaCl. The stabilized fields, particularly at an intermediate surface charge density. We examine which physical...