Solvation Dynamics of CO2(g) by Monoethanolamine at the Gas–Liquid Interface: A Molecular Mechanics Approach
نویسندگان
چکیده
منابع مشابه
Solvation Dynamics of CO₂(g) by Monoethanolamine at the Gas-Liquid Interface: A Molecular Mechanics Approach.
A classical force field approach was used to characterize the solvation dynamics of high-density CO₂(g) by monoethanolamine (MEA) at the air-liquid interface. Intra- and intermolecular CO₂ and MEA potentials were parameterized according to the energetics calculated at the MP2 and BLYP-D2 levels of theory. The thermodynamic properties of CO₂ and MEA, such as heat capacity and melting point, were...
متن کاملSemianalytical Treatment of Solvation for Molecular Mechanics and Dynamics
sorption results9 revealed that the iron surface was mostly covered by promoter oxides of AI, Ca, and K. Postreaction XPS results also revealed a C( Is) XPS peak of weak to moderate intensity centered at 284.1-283.7 eV. This binding energy approaches those (ca. 283.5 eV) reported for iron cat bide^.^^*'^ More convincing evidence for carbide formation was obtained from TPHT results collected aft...
متن کاملFemtosecond dynamics of solvation at the airrwater interface
Ž . The electronic excited-state solvation dynamics of coumarin 314 C314 adsorbed at the airrwater interface was Ž . investigated by femtosecond time-resolved surface second-harmonic generation TRSHG . This Letter presents the first use of TRSHG to measure solvation dynamics and presents the theoretical basis for monitoring electronic excited-state solvation with TRSHG. The interfacial electron...
متن کاملthe effect of a selfregulatory approach on the improvement of efl learners listening comprehension
تاثیر آموزش مهارت خود محوری بر روی ارتقاء مهارت شنیداری زبان آموزان هدف این پژوهش بررسی عوامل موثر در ارتقا مهارت شنیداری زبان آموزان ایرانی بود. در مرحله اول این تحقیق پژوهشگر پس از انجام مصاحبه نود زبان آموز را با استفاده از تست ایلتس انتخاب شدند. برای بررسی عوامل عوامل موثر در ارتقا مهارت شنیداری زبان آموزان ایرانی از دو نوع فیلم ویرایش شده و ویرایش نشده استفاده گردید.برای انجام تح...
Variational Implicit Solvation with Solute Molecular Mechanics: From Diffuse-Interface to Sharp-Interface Models
Central in a variational implicit-solvent description of biomolecular solvation is an effective free-energy functional of the solute atomic positions and the solute-solvent interface (i.e., the dielectric boundary). The free-energy functional couples together the solute molecular mechanical interaction energy, the solute-solvent interfacial energy, the solute-solvent van der Waals interaction e...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Molecules
سال: 2016
ISSN: 1420-3049
DOI: 10.3390/molecules22010008