Microscopic Structure of Neat Linear Alkylamine Liquids: An X-Ray Scattering and Computer Simulation Study.

Linear amines, from propylamine to nonylamine, are studied under ambient conditions by X-ray scattering and molecular dynamics simulations of various force field models. The major finding is that the prepeak in alkylamines is about 1 order of magnitude weaker than that in alkanols, hence suggesting much weaker hydrogen bonding-induced clustering of the amine groups than for the hydroxyl groups. Computer simulation studies reveal that the OPLS-UA model reproduces the prepeak, but with larger amplitudes, while the GROMOS-UA and CHARMM-AA force fields show almost no prepeak.

Structure and dynamics in aqueous mixtures of glycerol: insights from molecular dynamics simulations.

Aqueous glycerol mixtures are investigated over the whole concentration range of glycerol = 0.1-0.9 molecular dynamics (MD) simulations at ambient pressure and temperature.

The influence of charge ordering in the microscopic structure of monohydroxy alcohols.

While radiation scattering data provides insight inside the microstructure of liquids, the Debye relation relating the scattering intensity() to the atom-atom structure factorsSab(k)shows that, ultimately, it is these individual structure correlation functions which contain the relevant information about the micro-structure. However, these quantities are not observables, except in few cases where one can invert the Debye relation to obtain the structure functions. In the majority of other cases, the need for model dependent computer simulations is unavoidable.

Seeking care across the US-Mexico border: The experiences of Latinx and Indigenous Mexican caregivers of children with asthma or respiratory distress.

Background: Many Latinx and Indigenous Mexican populations in the United States Southwest live in unincorporated communities in the US-Mexico borderlands called colonias. These environmental justice communities often lack basic infrastructure, including healthcare services, prompting many to seek services across the border. However, due to geopolitical factors more vulnerable caregivers are limited to utilize healthcare services in the US.

Reply to the 'Comment on "Universal features in the lifetime distribution of clusters in hydrogen-bonding liquids"' by J. Grelska, , 2024, , https://doi.org/10.1039/D3CP05269A.

In this reply, we discuss some aspects of the comments in , 2024, , https://doi.org/10.1039/D3CP05269A, by Grelska, about our work , 2021, , 19537.