Chemical scanning of atomic oxygen at the gas-liquid interface of a NaCl solution via quantum mechanics/molecular mechanics molecular dynamics simulations.

Atmospheric pressure plasmas can serve as double phase reactors to produce plasma activated water for water treatment. However, the physical-chemical processes involving plasma-supplied atomic oxygen and reactive oxygen species in an aqueous solution remain unclear. In this work, quantum mechanics (QM)/molecular mechanics (MM) molecular dynamics simulations (MDs) have been performed to directly observe the chemical reactions occurring between atomic oxygen and a NaCl solution at the gas-liquid interface using a model containing 10,800 atoms. During simulations, the atoms in the QM and MM Parts are dynamically adjusted. To examine the effects of local microenvironments on the chemical processes, atomic oxygen is used as a chemical probe to scan the gas-liquid interface. The excited atomic oxygen reacts with water molecules and Cl- ions to produce H2O2, OH, HOCl, ClO-, and HO2-/H3O+ species. The ground-state atomic oxygen is significantly more stable than the excited atomic oxygen, although it can react with water molecules to produce OH radicals. However, the branch ratio of ClO- computed for triplet atomic oxygen is significantly larger than that determined for singlet atomic oxygen. This study can help achieve a better understanding of the fundamental chemical processes during plasma-treated solution experiments and promotes advances in applications of QM/MM calculations at the gas-liquid interface.

Abnormal Endometrial Receptivity and Oxidative Stress in Polycystic Ovary Syndrome.

Polycystic ovary syndrome (PCOS) is a common endocrine and metabolic disorder in women of childbearing age. Individual heterogeneity is evident, and the prevalence rate ranges between 6 and 15% globally. The prevalence rate of PCOS in Chinese women of childbearing age is 5.6%. The main manifestations are infertility, sparse menstruation, irregular vaginal bleeding, long-term endometrial hyperplasia, and endometrial cancer. PCOS is often associated with hyperandrogenemia, insulin resistance, hyperinsulinemia, obesity, metabolic syndrome, and intestinal flora disorder. Although there have been many studies in the past, the underlying pathophysiological mechanism of the disease is still unclear. Studies have shown that PCOS diseases and related complications are closely related to local oxidative stress imbalance in the endometrium, leading to poor endometrial receptivity and effects on pregnancy. Previous reviews have mainly focused on the abnormal mechanism of ovarian oxidative stress in women with PCOS, while reviews on endometrial receptivity and oxidative stress are relatively insufficient. This study reviews the abnormal cellular and molecular mechanisms of oxidative stress due to comorbidities in women with PCOS, leading to a downregulation of endometrial receptivity.